Weak-Bonding Elements Lead to High Thermoelectric Performance in BaSnS3 and SrSnS3: A First-Principles Study

Li, Zhi; Xie, Hongyao; Xia, Yi; Hao, Shiqiang; Pal, Koushik; Kanatzidis, Mercouri G.; Wolverton, Christopher; Tang, Xinfeng

doi:10.1021/acs.chemmater.1c03987

Title: Weak-Bonding Elements Lead to High Thermoelectric Performance in BaSnS₃ and SrSnS₃: A First-Principles Study

Abstract

SnS2, an earth-abundant and ecofriendly material, is limited as a thermoelectric material because of the high lattice thermal conductivity κ_L and low carrier mobility μ. By introducing weak-bonding elements Ba or Sr into the SnS₂ framework, we discovered two SnS₂-based materials BaSnS3 and SrSnS3 with the calculated low κL values of 0.15 and 0.17 W m^-1 K^-1, respectively, along the a-axis. The low group velocity and high lattice anharmonicity originating from the weakened and distorted Sn–S bonding network are found in both systems. Moreover, the vibrations of Ba and Sr induce low-lying optical phonons, which strongly couple with the acoustic phonons and strengthen the phonon scattering rates. Compared to SnS₂, both compounds present lower single-band effective masses, smaller deformation potential constants, and better band convergence, which enhance μ with an insignificantly reduced effective mass. By solving the linearized Boltzmann transport equation with a nonempirical carrier lifetime, we predict excellent ZT values of 2.89 and 2.77 along the a-axis at 900 K in BaSnS₃ and SrSnS₃, respectively. Further phase diagram calculations of Ba_1–xSr_xSnS₃ solid solutions propose a new compound, Ba_0.5Sr_0.5SnS₃, with an even higher ZT of 3.0. Our work analyzes explicitly how weak-bonding elements enhance μ and suppress κL simultaneously inmore »« less

Authors:

^[1];

^[2]; Xia, Yi ^[2];

^[2];

^[3]

Wuhan Univ. of Technology (China); Northwestern Univ., Evanston, IL (United States)
Northwestern Univ., Evanston, IL (United States)
Wuhan Univ. of Technology (China)

Publication Date:: Thu Jan 20 00:00:00 EST 2022

Research Org.:: Northwestern Univ., Evanston, IL (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES); US Dept. of Commerce; National Key Research and Development Program of China; Natural Science Foundation of China; China Scholarship Council

OSTI Identifier:: 1867613

Grant/Contract Number:: SC0014520; B07040; 2019YFA0704902; 70NANB14H012; 201906950054; 51521001; 51632006; 51872219; 51972256

Resource Type:: Accepted Manuscript

Journal Name:: Chemistry of Materials

Additional Journal Information:: Journal Volume: 34; Journal Issue: 3; Journal ID: ISSN 0897-4756

Publisher:: American Chemical Society (ACS)

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; 42 ENGINEERING

Citation Formats


                    Li, Zhi, Xie, Hongyao, Xia, Yi, Hao, Shiqiang, Pal, Koushik, Kanatzidis, Mercouri G., Wolverton, Christopher, and Tang, Xinfeng. Weak-Bonding Elements Lead to High Thermoelectric Performance in BaSnS3 and SrSnS3: A First-Principles Study.  United States: N. p., 2022. 
Web.  doi:10.1021/acs.chemmater.1c03987.

Copy to clipboard


                    Li, Zhi, Xie, Hongyao, Xia, Yi, Hao, Shiqiang, Pal, Koushik, Kanatzidis, Mercouri G., Wolverton, Christopher, & Tang, Xinfeng. Weak-Bonding Elements Lead to High Thermoelectric Performance in BaSnS3 and SrSnS3: A First-Principles Study.  United States.  https://doi.org/10.1021/acs.chemmater.1c03987

Copy to clipboard


                    Li, Zhi, Xie, Hongyao, Xia, Yi, Hao, Shiqiang, Pal, Koushik, Kanatzidis, Mercouri G., Wolverton, Christopher, and Tang, Xinfeng. Thu .  
"Weak-Bonding Elements Lead to High Thermoelectric Performance in BaSnS3 and SrSnS3: A First-Principles Study".  United States.  https://doi.org/10.1021/acs.chemmater.1c03987.  https://www.osti.gov/servlets/purl/1867613.

Copy to clipboard


                    
@article{osti_1867613,

  title        = {Weak-Bonding Elements Lead to High Thermoelectric Performance in BaSnS3 and SrSnS3: A First-Principles Study},

  author       = {Li, Zhi and Xie, Hongyao and Xia, Yi and Hao, Shiqiang and Pal, Koushik and Kanatzidis, Mercouri G. and Wolverton, Christopher and Tang, Xinfeng},

  abstractNote = {SnS2, an earth-abundant and ecofriendly material, is limited as a thermoelectric material because of the high lattice thermal conductivity κL and low carrier mobility μ. By introducing weak-bonding elements Ba or Sr into the SnS2 framework, we discovered two SnS2-based materials BaSnS3 and SrSnS3 with the calculated low κL values of 0.15 and 0.17 W m-1 K-1, respectively, along the a-axis. The low group velocity and high lattice anharmonicity originating from the weakened and distorted Sn–S bonding network are found in both systems. Moreover, the vibrations of Ba and Sr induce low-lying optical phonons, which strongly couple with the acoustic phonons and strengthen the phonon scattering rates. Compared to SnS2, both compounds present lower single-band effective masses, smaller deformation potential constants, and better band convergence, which enhance μ with an insignificantly reduced effective mass. By solving the linearized Boltzmann transport equation with a nonempirical carrier lifetime, we predict excellent ZT values of 2.89 and 2.77 along the a-axis at 900 K in BaSnS3 and SrSnS3, respectively. Further phase diagram calculations of Ba1–xSrxSnS3 solid solutions propose a new compound, Ba0.5Sr0.5SnS3, with an even higher ZT of 3.0. Our work analyzes explicitly how weak-bonding elements enhance μ and suppress κL simultaneously in SnS2-analogous systems with a series of compounds nominated as potential high-performance thermoelectric materials.},

  doi          = {10.1021/acs.chemmater.1c03987},

  journal      = {Chemistry of Materials},

  number       = 3,

  volume       = 34,

  place        = {United States},

  year         = {Thu Jan 20 00:00:00 EST 2022},

  month        = {Thu Jan 20 00:00:00 EST 2022}

}

Copy to clipboard

Journal Article:

Free Publicly Available Full Text

Accepted Manuscript (DOE)

Publisher's Version of Record

https://doi.org/10.1021/acs.chemmater.1c03987

Other availability

Search WorldCat to find libraries that may hold this journal

Save / Share:

Export Metadata

Save to My Library

Works referenced in this record:

Progress Report on BSST-Led US Department of Energy Automotive Waste Heat Recovery Program
journal, November 2009

Crane, D. T.; LaGrandeur, J. W.
Journal of Electronic Materials, Vol. 39, Issue 9
DOI: 10.1007/s11664-009-0991-0

Electrical Power Conditioning System for Thermoelectric Waste Heat Recovery in Commercial Vehicles
journal, June 2018

Risseh, Arash Edvin; Nee, Hans-Peter; Goupil, Christophe
IEEE Transactions on Transportation Electrification, Vol. 4, Issue 2
DOI: 10.1109/tte.2018.2796031

A review on thermoelectric cooling parameters and performance
journal, October 2014

Enescu, Diana; Virjoghe, Elena Otilia
Renewable and Sustainable Energy Reviews, Vol. 38
DOI: 10.1016/j.rser.2014.07.045

Optimization of Thermoelectric Cooling System for Application in CPU Cooler
journal, May 2017

Cai, Yang; Liu, Di; Yang, Jing-Jing
Energy Procedia, Vol. 105
DOI: 10.1016/j.egypro.2017.03.535

Recent development and application of thermoelectric generator and cooler
journal, April 2015

He, Wei; Zhang, Gan; Zhang, Xingxing
Applied Energy, Vol. 143
DOI: 10.1016/j.apenergy.2014.12.075

A Review of Strategies for Developing Promising Thermoelectric Materials by Controlling Thermal Conduction
journal, May 2019

Yin, Yinong; Baskaran, Karthikeyan; Tiwari, Ashutosh
physica status solidi (a), Vol. 216, Issue 14
DOI: 10.1002/pssa.201800904

Ultralow Thermal Conductivity in Diamondoid Structures and High Thermoelectric Performance in (Cu _{1– x} Ag _x )(In _{1– y} Ga _y )Te ₂
journal, April 2021

Xie, Hongyao; Hao, Shiqiang; Bailey, Trevor P.
Journal of the American Chemical Society, Vol. 143, Issue 15
DOI: 10.1021/jacs.1c01801

High thermoelectric performance in n-type BiAgSeS due to intrinsically low thermal conductivity
journal, January 2013

Pei, Yan-Ling; Wu, Haijun; Sui, Jiehe
Energy & Environmental Science, Vol. 6, Issue 6
DOI: 10.1039/c3ee40879e

High thermoelectric performance in low-cost SnS _0.91 Se _0.09 crystals
journal, September 2019

He, Wenke; Wang, Dongyang; Wu, Haijun
Science, Vol. 365, Issue 6460
DOI: 10.1126/science.aax5123

Mobility of electrons in SnS2−xSex
journal, September 1978

Perluzzo, G.; Jandl, S.; Aubin, M.
Solid State Communications, Vol. 27, Issue 12
DOI: 10.1016/0038-1098(78)91590-9

Mobility of electrons in SnS2 single crystals
journal, September 1970

Gowers, J. P.; Lee, P. A.
Solid State Communications, Vol. 8, Issue 18
DOI: 10.1016/0038-1098(70)90716-7

Synthesis process and thermoelectric properties of the layered crystal structure SnS2
journal, February 2020

Chang, Yi; Ruan, Min; Li, Fu
Journal of Materials Science: Materials in Electronics, Vol. 31, Issue 7
DOI: 10.1007/s10854-020-03105-3

Preparations of BaSnS3, SrSnS3 and PbSnS3 at high pressure
journal, October 1970

Yamaoka, S.; Okai, B.
Materials Research Bulletin, Vol. 5, Issue 10
DOI: 10.1016/0025-5408(70)90093-0

Thermoelectric materials by using two-dimensional materials with negative correlation between electrical and thermal conductivity
journal, June 2016

Lee, Myoung-Jae; Ahn, Ji-Hoon; Sung, Ji Ho
Nature Communications, Vol. 7, Issue 1
DOI: 10.1038/ncomms12011

Thickness-controlled electronic structure and thermoelectric performance of ultrathin SnS2 nanosheets
journal, August 2017

Li, Jun; Shen, Jinni; Ma, Zuju
Scientific Reports, Vol. 7, Issue 1
DOI: 10.1038/s41598-017-09572-9

ShengBTE: A solver of the Boltzmann transport equation for phonons
journal, June 2014

Li, Wu; Carrete, Jesús; A. Katcho, Nebil
Computer Physics Communications, Vol. 185, Issue 6
DOI: 10.1016/j.cpc.2014.02.015

BoltzTraP2, a program for interpolating band structures and calculating semi-classical transport coefficients
journal, October 2018

Madsen, Georg K. H.; Carrete, Jesús; Verstraete, Matthieu J.
Computer Physics Communications, Vol. 231
DOI: 10.1016/j.cpc.2018.05.010

Efficient calculation of carrier scattering rates from first principles
journal, April 2021

Ganose, Alex M.; Park, Junsoo; Faghaninia, Alireza
Nature Communications, Vol. 12, Issue 1
DOI: 10.1038/s41467-021-22440-5

Self-driven lattice-model Monte Carlo simulations of alloy thermodynamic properties and phase diagrams
journal, July 2002

Walle, A. van de; Asta, M.
Modelling and Simulation in Materials Science and Engineering, Vol. 10, Issue 5
DOI: 10.1088/0965-0393/10/5/304

Projector augmented-wave method
journal, December 1994

Blöchl, P. E.
Physical Review B, Vol. 50, Issue 24, p. 17953-17979
DOI: 10.1103/PhysRevB.50.17953

Electronic properties and momentum densities of tin chalcogenides: Validation of PBEsol exchange-correlation potential
journal, May 2015

Ahuja, B. L.; Raykar, Veera; Joshi, Ritu
Physica B: Condensed Matter, Vol. 465
DOI: 10.1016/j.physb.2015.03.002

Influence of the exchange-correlation functional on the quasi-harmonic lattice dynamics of II-VI semiconductors
journal, August 2015

Skelton, Jonathan M.; Tiana, Davide; Parker, Stephen C.
The Journal of Chemical Physics, Vol. 143, Issue 6
DOI: 10.1063/1.4928058

Performance of six functionals (LDA, PBE, PBESOL, B3LYP, PBE0, and WC1LYP) in the simulation of vibrational and dielectric properties of crystalline compounds. The case of forsterite Mg2SiO4
journal, April 2011

De La Pierre, M.; Orlando, R.; Maschio, L.
Journal of Computational Chemistry, Vol. 32, Issue 9
DOI: 10.1002/jcc.21750

Synthesis, Characterization, and Electronic Structure of Single-Crystal SnS, Sn ₂ S ₃ , and SnS ₂
journal, December 2013

Burton, Lee A.; Colombara, Diego; Abellon, Ruben D.
Chemistry of Materials, Vol. 25, Issue 24
DOI: 10.1021/cm403046m

Hybrid functionals based on a screened Coulomb potential
journal, May 2003

Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias
The Journal of Chemical Physics, Vol. 118, Issue 18
DOI: 10.1063/1.1564060

Fundamental Optical Absorption in Sn $S_{2}$ and Sn ${Se}_{2}$
journal, March 1966

Domingo, G.; Itoga, R. S.; Kannewurf, C. R.
Physical Review, Vol. 143, Issue 2
DOI: 10.1103/physrev.143.536

Effects of precursor concentration on the optical and electrical properties of Sn _X S _Y thin films prepared by plasma-enhanced chemical vapour deposition
journal, July 2002

Sanchez-Juarez, A.; Ort z., A.
Semiconductor Science and Technology, Vol. 17, Issue 9
DOI: 10.1088/0268-1242/17/9/305

Influence of annealing on characteristics of tin disulfide thin films by vacuum thermal evaporation
journal, May 2012

Shi, Chengwu; Chen, Zhu; Shi, Gaoyang
Thin Solid Films, Vol. 520, Issue 15
DOI: 10.1016/j.tsf.2012.03.050

First principles phonon calculations in materials science
journal, November 2015

Togo, Atsushi; Tanaka, Isao
Scripta Materialia, Vol. 108
DOI: 10.1016/j.scriptamat.2015.07.021

Experimental validation of high thermoelectric performance in RECuZnP ₂ predicted by high-throughput DFT calculations
journal, January 2021

Pöhls, Jan-Hendrik; Chanakian, Sevan; Park, Junsoo
Materials Horizons, Vol. 8, Issue 1
DOI: 10.1039/d0mh01112f

Electron, phonon and thermoelectric properties of Cu7PS6 crystal calculated at DFT level
journal, September 2021

Andriyevsky, B.; Barchiy, I. E.; Studenyak, I. P.
Scientific Reports, Vol. 11, Issue 1
DOI: 10.1038/s41598-021-98515-6

Prediction of high thermoelectric performance in the low-dimensional metal halide Cs3Cu2I5
journal, April 2021

Jung, Young-Kwang; Han, In Taek; Kim, Yong Churl
npj Computational Materials, Vol. 7, Issue 1
DOI: 10.1038/s41524-021-00521-9

Large Power Factors in Wide Band Gap Semiconducting RFeO ₃ Materials for High-Temperature Thermoelectric Applications
journal, November 2020

Panneerselvam, Iyyappa Rajan; Baldo, Carlos; Sahasranaman, Mahalakshmi
ACS Applied Energy Materials, Vol. 3, Issue 11
DOI: 10.1021/acsaem.0c02128

BaBi ₂ O ₆ : A Promising n-Type Thermoelectric Oxide with the PbSb ₂ O ₆ Crystal Structure
journal, September 2021

Spooner, Kieran B.; Ganose, Alex M.; Leung, W. W. Winnie
Chemistry of Materials, Vol. 33, Issue 18
DOI: 10.1021/acs.chemmater.1c02164

Generalized cluster description of multicomponent systems
journal, November 1984

Sanchez, J. M.; Ducastelle, F.; Gratias, D.
Physica A: Statistical Mechanics and its Applications, Vol. 128, Issue 1-2
DOI: 10.1016/0378-4371(84)90096-7

A derivation of the Ising model for the computation of phase diagrams
journal, March 1993

Ceder, G.
Computational Materials Science, Vol. 1, Issue 2
DOI: 10.1016/0927-0256(93)90005-8

Large thermal conductivity decrease in point defective Bi ₂ Te ₃ bulk materials and superlattices
journal, January 2013

Termentzidis, Konstantinos; Pokropyvnyy, Oleksiy; Woda, Michael
Journal of Applied Physics, Vol. 113, Issue 1
DOI: 10.1063/1.4772783

Resonant bonding leads to low lattice thermal conductivity
journal, April 2014

Lee, Sangyeop; Esfarjani, Keivan; Luo, Tengfei
Nature Communications, Vol. 5, Issue 1
DOI: 10.1038/ncomms4525

Crystal Structure Induced Ultralow Lattice Thermal Conductivity in Thermoelectric Ag ₉ AlSe ₆
journal, March 2018

Li, Wen; Lin, Siqi; Weiss, Manuel
Advanced Energy Materials, Vol. 8, Issue 18
DOI: 10.1002/aenm.201800030

Ultralow thermal conductivity of BaAg2SnSe4 and the effect of doping by Ga and In
journal, June 2019

Li, Y.; Li, Z.; Zhang, C.
Materials Today Physics, Vol. 9
DOI: 10.1016/j.mtphys.2019.100098

Intrinsically low thermal conductivity from a quasi-one-dimensional crystal structure and enhanced electrical conductivity network via Pb doping in SbCrSe3
journal, June 2017

Yang, Dingfeng; Yao, Wei; Yan, Yanci
NPG Asia Materials, Vol. 9, Issue 6
DOI: 10.1038/am.2017.77

Intrinsically Low Thermal Conductivity in BiSbSe ₃ : A Promising Thermoelectric Material with Multiple Conduction Bands
journal, November 2018

Liu, Xiaoying; Wang, Dongyang; Wu, Haijun
Advanced Functional Materials, Vol. 29, Issue 3
DOI: 10.1002/adfm.201806558

Heavily Doped p-Type PbSe with High Thermoelectric Performance: An Alternative for PbTe
journal, February 2011

Wang, Heng; Pei, Yanzhong; LaLonde, Aaron D.
Advanced Materials, Vol. 23, Issue 11, p. 1366-1370
DOI: 10.1002/adma.201004200

High Thermoelectric Performance of Ag9GaSe6 Enabled by Low Cutoff Frequency of Acoustic Phonons
journal, December 2017

Lin, Siqi; Li, Wen; Li, Shasha
Joule, Vol. 1, Issue 4
DOI: 10.1016/j.joule.2017.09.006

Strong Phonon–Phonon Interactions Securing Extraordinary Thermoelectric Ge _{1– x} Sb _x Te with Zn-Alloying-Induced Band Alignment
journal, December 2018

Hong, Min; Wang, Yuan; Feng, Tianli
Journal of the American Chemical Society, Vol. 141, Issue 4
DOI: 10.1021/jacs.8b12624

Density Functional Study of the Electronic, Elastic, and Lattice Dynamic Properties of SnS ₂
journal, June 2020

Zhen, Zhi-Qiang; Wang, Hai-Yan
Acta Physica Polonica A, Vol. 137, Issue 6
DOI: 10.12693/aphyspola.137.1095

Structure and magnetic properties of Mn-doped SnS2 nanopowders prepared by hydrothermal method
journal, August 2021

Yan, Ziyao; Chen, Jie; Huang, Xuting
Journal of Materials Science: Materials in Electronics, Vol. 32, Issue 18
DOI: 10.1007/s10854-021-06822-5

TG-DSC analysis, magnetic and antifungal properties of Al-doped SnS2 nanopowders
journal, July 2017

Prabha, D.; Ilangovan, S.; Srivind, J.
Journal of Materials Science: Materials in Electronics, Vol. 28, Issue 20
DOI: 10.1007/s10854-017-7444-y

Lattice dynamics of the tin sulphides SnS ₂ , SnS and Sn ₂ S ₃ : vibrational spectra and thermal transport
journal, January 2017

Skelton, Jonathan M.; Burton, Lee A.; Jackson, Adam J.
Physical Chemistry Chemical Physics, Vol. 19, Issue 19
DOI: 10.1039/c7cp01680h

Weak electron-phonon coupling contributing to high thermoelectric performance in n-type PbSe
journal, May 2012

Wang, H.; Pei, Y.; LaLonde, A. D.
Proceedings of the National Academy of Sciences, Vol. 109, Issue 25
DOI: 10.1073/pnas.1111419109

Low effective mass leading to high thermoelectric performance
journal, January 2012

Pei, Yanzhong; LaLonde, Aaron D.; Wang, Heng
Energy & Environmental Science, Vol. 5, Issue 7
DOI: 10.1039/c2ee21536e

Full-scale computation for all the thermoelectric property parameters of half-Heusler compounds
journal, March 2016

Hong, A. J.; Li, L.; He, R.
Scientific Reports, Vol. 6, Issue 1
DOI: 10.1038/srep22778

Large thermoelectric power factor from crystal symmetry-protected non-bonding orbital in half-Heuslers
journal, April 2018

Zhou, Jiawei; Zhu, Hangtian; Liu, Te-Huan
Nature Communications, Vol. 9, Issue 1
DOI: 10.1038/s41467-018-03866-w

Extraordinary Thermoelectric Performance Realized in Hierarchically Structured AgSbSe ₂ with Ultralow Thermal Conductivity
journal, May 2018

Gao, Weihong; Wang, Zhenyou; Huang, Jin
ACS Applied Materials & Interfaces, Vol. 10, Issue 22
DOI: 10.1021/acsami.8b03243

Automating first-principles phase diagram calculations
journal, August 2002

Walle, A.; Ceder, G.
Journal of Phase Equilibria, Vol. 23, Issue 4
DOI: 10.1361/105497102770331596

Similar Records in DOE PAGES and OSTI.GOV collections:

Optical phonon dominated heat transport: A first-principles thermal conductivity study of BaSn₂

Journal Article Li, Zhi ; Xie, Hongyao ; Hao, Shiqiang ; ... - Physical Review. B

Acoustic phonons with long mean free paths have long been believed to control the lattice thermal conductivity κ_L in solids dominantly. In this study, however, we demonstrate an optical phonon dominated κ_L in BaSnS₂. By solving the Peierls-Boltzmann transport equation, we predict a low diagonal lattice thermal conductivity κ_L(D) of 0.34 W m^-1 K^-1 at 850 K, which is less than half the κ_L(D) of SnS at the same temperature. Further calculations following the Allen-Feldman model suggest the additional off-diagonal lattice thermal conductivity κ_L(OD) contributed by wavelike tunneling phonons. The κ_L(OD) becomes pronounced at the high temperature ( 0.17 Wmore »« less
https://doi.org/10.1103/physrevb.104.245209

Full Text Available
Blocking Ion Migration Stabilizes the High Thermoelectric Performance in Cu₂Se Composites

Journal Article Yang, Dongwang ; Su, Xianli ; Li, Jun ; ... - Advanced Materials

Abstract The applications of mixed ionic–electronic conductors are limited due to phase instability under a high direct current and large temperature difference. Here, it is shown that Cu ₂ Se is stabilized through regulating the behaviors of Cu ⁺ ions and electrons in a Schottky heterojunction between the Cu ₂ Se host matrix and in‐situ‐formed BiCuSeO nanoparticles. The accumulation of Cu ⁺ ions via an ionic capacitive effect at the Schottky junction under the direct current modifies the space‐charge distribution in the electric double layer, which blocks the long‐range migration of Cu ⁺ and produces a drastic reduction of Cumore »« less
https://doi.org/10.1002/adma.202003730

Full Text Available
Quasilinear dispersion in electronic band structure and high Seebeck coefficient in CuFeS₂-based thermoelectric materials

Journal Article Xie, Hongyao ; Su, Xianli ; Hao, Shiqiang ; ... - Physical Review Materials

The earth-abundant natural mineral chalcopyrite CuFeS₂ is a potential n-type thermoelectric material because of its large Seebeck coefficient at high carrier concentrations. For a long time, the large Seebeck coefficient of CuFeS₂ has been attributed to a large electron effective mass, but the reasons for this and the unusual carrier concentration dependent behavior have rarely been discussed. Here, we systematically investigated the special transport behavior of CuFeS₂ and found the classical parabolic band model to be inadequate in explaining it. Our experimental and theoretical studies indicate that there are two flat electronic pockets at the and Z points of themore »« less
Cited by 5
https://doi.org/10.1103/physrevmaterials.4.025405

Full Text Available
Origin of Intrinsically Low Thermal Conductivity in Talnakhite Cu_17.6Fe_17.6S₃₂ Thermoelectric Material: Correlations between Lattice Dynamics and Thermal Transport

Journal Article Xie, Hongyao ; Su, Xianli ; Zhang, Xiaomi ; ... - Journal of the American Chemical Society

Understanding the nature of phonon transport in solids and the underlying mechanism linking lattice dynamics and thermal conductivity is important in many fields, including the development of efficient thermoelectric materials where a low lattice thermal conductivity is required. Herein, we choose the pair of synthetic chalcopyrite CuFeS₂ and talnakhite Cu_17.6Fe_17.6S₃₂ compounds, which possess the same elements and very similar crystal structures but very different phonon transport, as contrasting examples to study the influence of lattice dynamics and chemical bonding on the thermal transport properties. Chemically, talnakhite derives from chalcopyrite by inserting extra Cu and Fe atoms in the chalcopyrite lattice.more »« less
Cited by 44
https://doi.org/10.1021/jacs.9b05072

Full Text Available
Design of ternary alkaline-earth metal Sn(II) oxides with potential good p-type conductivity

Journal Article Du, Mao -Hua ; Singh, David J. ; Zhang, Lijun ; ... - Journal of Materials Chemistry C

Oxides with good p-type conductivity have been long sought after to achieve high performance all-oxide optoelectronic devices. Divalent Sn(II) based oxides are promising candidates because of their rather dispersive upper valence bands caused by the Sn-5s/O-2p anti-bonding hybridization. There are so far few known Sn(II) oxides being p-type conductive suitable for device applications. Here, we present via first-principles global optimization structure searches a material design study for a hitherto unexplored Sn(II)-based system, ternary alkaline-earth metal Sn(II) oxides in the stoichiometry of MSn₂O₃ (M = Mg, Ca, Sr, Ba). We identify two stable compounds of SrSn₂O₃ and BaSn₂O₃, which can bemore »« less
Cited by 25
https://doi.org/10.1039/C6TC00996D

Full Text Available

Similar Records

Title: Weak-Bonding Elements Lead to High Thermoelectric Performance in BaSnS3 and SrSnS3: A First-Principles Study

Abstract

Citation Formats

Progress Report on BSST-Led US Department of Energy Automotive Waste Heat Recovery Program journal, November 2009

Electrical Power Conditioning System for Thermoelectric Waste Heat Recovery in Commercial Vehicles journal, June 2018

A review on thermoelectric cooling parameters and performance journal, October 2014

Optimization of Thermoelectric Cooling System for Application in CPU Cooler journal, May 2017

Recent development and application of thermoelectric generator and cooler journal, April 2015

A Review of Strategies for Developing Promising Thermoelectric Materials by Controlling Thermal Conduction journal, May 2019

Ultralow Thermal Conductivity in Diamondoid Structures and High Thermoelectric Performance in (Cu 1– x Ag x )(In 1– y Ga y )Te 2 journal, April 2021

High thermoelectric performance in n-type BiAgSeS due to intrinsically low thermal conductivity journal, January 2013

High thermoelectric performance in low-cost SnS 0.91 Se 0.09 crystals journal, September 2019

Mobility of electrons in SnS2−xSex journal, September 1978

Mobility of electrons in SnS2 single crystals journal, September 1970

Synthesis process and thermoelectric properties of the layered crystal structure SnS2 journal, February 2020

Preparations of BaSnS3, SrSnS3 and PbSnS3 at high pressure journal, October 1970

Thermoelectric materials by using two-dimensional materials with negative correlation between electrical and thermal conductivity journal, June 2016

Thickness-controlled electronic structure and thermoelectric performance of ultrathin SnS2 nanosheets journal, August 2017

ShengBTE: A solver of the Boltzmann transport equation for phonons journal, June 2014

BoltzTraP2, a program for interpolating band structures and calculating semi-classical transport coefficients journal, October 2018

Efficient calculation of carrier scattering rates from first principles journal, April 2021

Self-driven lattice-model Monte Carlo simulations of alloy thermodynamic properties and phase diagrams journal, July 2002

Projector augmented-wave method journal, December 1994

Electronic properties and momentum densities of tin chalcogenides: Validation of PBEsol exchange-correlation potential journal, May 2015

Influence of the exchange-correlation functional on the quasi-harmonic lattice dynamics of II-VI semiconductors journal, August 2015

Performance of six functionals (LDA, PBE, PBESOL, B3LYP, PBE0, and WC1LYP) in the simulation of vibrational and dielectric properties of crystalline compounds. The case of forsterite Mg2SiO4 journal, April 2011

Synthesis, Characterization, and Electronic Structure of Single-Crystal SnS, Sn 2 S 3 , and SnS 2 journal, December 2013

Hybrid functionals based on a screened Coulomb potential journal, May 2003

Fundamental Optical Absorption in Sn S 2 and Sn Se 2 journal, March 1966

Effects of precursor concentration on the optical and electrical properties of Sn X S Y thin films prepared by plasma-enhanced chemical vapour deposition journal, July 2002

Influence of annealing on characteristics of tin disulfide thin films by vacuum thermal evaporation journal, May 2012

First principles phonon calculations in materials science journal, November 2015

Experimental validation of high thermoelectric performance in RECuZnP 2 predicted by high-throughput DFT calculations journal, January 2021

Electron, phonon and thermoelectric properties of Cu7PS6 crystal calculated at DFT level journal, September 2021

Prediction of high thermoelectric performance in the low-dimensional metal halide Cs3Cu2I5 journal, April 2021

Large Power Factors in Wide Band Gap Semiconducting RFeO 3 Materials for High-Temperature Thermoelectric Applications journal, November 2020

BaBi 2 O 6 : A Promising n-Type Thermoelectric Oxide with the PbSb 2 O 6 Crystal Structure journal, September 2021

Generalized cluster description of multicomponent systems journal, November 1984

A derivation of the Ising model for the computation of phase diagrams journal, March 1993

Large thermal conductivity decrease in point defective Bi 2 Te 3 bulk materials and superlattices journal, January 2013

Resonant bonding leads to low lattice thermal conductivity journal, April 2014

Crystal Structure Induced Ultralow Lattice Thermal Conductivity in Thermoelectric Ag 9 AlSe 6 journal, March 2018

Ultralow thermal conductivity of BaAg2SnSe4 and the effect of doping by Ga and In journal, June 2019

Intrinsically low thermal conductivity from a quasi-one-dimensional crystal structure and enhanced electrical conductivity network via Pb doping in SbCrSe3 journal, June 2017

Intrinsically Low Thermal Conductivity in BiSbSe 3 : A Promising Thermoelectric Material with Multiple Conduction Bands journal, November 2018

Heavily Doped p-Type PbSe with High Thermoelectric Performance: An Alternative for PbTe journal, February 2011

High Thermoelectric Performance of Ag9GaSe6 Enabled by Low Cutoff Frequency of Acoustic Phonons journal, December 2017

Strong Phonon–Phonon Interactions Securing Extraordinary Thermoelectric Ge 1– x Sb x Te with Zn-Alloying-Induced Band Alignment journal, December 2018

Density Functional Study of the Electronic, Elastic, and Lattice Dynamic Properties of SnS 2 journal, June 2020

Structure and magnetic properties of Mn-doped SnS2 nanopowders prepared by hydrothermal method journal, August 2021

TG-DSC analysis, magnetic and antifungal properties of Al-doped SnS2 nanopowders journal, July 2017

Lattice dynamics of the tin sulphides SnS 2 , SnS and Sn 2 S 3 : vibrational spectra and thermal transport journal, January 2017

Weak electron-phonon coupling contributing to high thermoelectric performance in n-type PbSe journal, May 2012

Low effective mass leading to high thermoelectric performance journal, January 2012

Full-scale computation for all the thermoelectric property parameters of half-Heusler compounds journal, March 2016

Large thermoelectric power factor from crystal symmetry-protected non-bonding orbital in half-Heuslers journal, April 2018

Extraordinary Thermoelectric Performance Realized in Hierarchically Structured AgSbSe 2 with Ultralow Thermal Conductivity journal, May 2018

Automating first-principles phase diagram calculations journal, August 2002

Title: Weak-Bonding Elements Lead to High Thermoelectric Performance in BaSnS₃ and SrSnS₃: A First-Principles Study

Progress Report on BSST-Led US Department of Energy Automotive Waste Heat Recovery Program
journal, November 2009

Electrical Power Conditioning System for Thermoelectric Waste Heat Recovery in Commercial Vehicles
journal, June 2018

A review on thermoelectric cooling parameters and performance
journal, October 2014

Optimization of Thermoelectric Cooling System for Application in CPU Cooler
journal, May 2017

Recent development and application of thermoelectric generator and cooler
journal, April 2015

A Review of Strategies for Developing Promising Thermoelectric Materials by Controlling Thermal Conduction
journal, May 2019

Ultralow Thermal Conductivity in Diamondoid Structures and High Thermoelectric Performance in (Cu _{1– x} Ag _x )(In _{1– y} Ga _y )Te ₂
journal, April 2021

High thermoelectric performance in n-type BiAgSeS due to intrinsically low thermal conductivity
journal, January 2013

High thermoelectric performance in low-cost SnS _0.91 Se _0.09 crystals
journal, September 2019

Mobility of electrons in SnS2−xSex
journal, September 1978

Mobility of electrons in SnS2 single crystals
journal, September 1970

Synthesis process and thermoelectric properties of the layered crystal structure SnS2
journal, February 2020

Preparations of BaSnS3, SrSnS3 and PbSnS3 at high pressure
journal, October 1970

Thermoelectric materials by using two-dimensional materials with negative correlation between electrical and thermal conductivity
journal, June 2016

Thickness-controlled electronic structure and thermoelectric performance of ultrathin SnS2 nanosheets
journal, August 2017

ShengBTE: A solver of the Boltzmann transport equation for phonons
journal, June 2014

BoltzTraP2, a program for interpolating band structures and calculating semi-classical transport coefficients
journal, October 2018

Efficient calculation of carrier scattering rates from first principles
journal, April 2021

Self-driven lattice-model Monte Carlo simulations of alloy thermodynamic properties and phase diagrams
journal, July 2002

Projector augmented-wave method
journal, December 1994

Electronic properties and momentum densities of tin chalcogenides: Validation of PBEsol exchange-correlation potential
journal, May 2015

Influence of the exchange-correlation functional on the quasi-harmonic lattice dynamics of II-VI semiconductors
journal, August 2015

Performance of six functionals (LDA, PBE, PBESOL, B3LYP, PBE0, and WC1LYP) in the simulation of vibrational and dielectric properties of crystalline compounds. The case of forsterite Mg2SiO4
journal, April 2011

Synthesis, Characterization, and Electronic Structure of Single-Crystal SnS, Sn ₂ S ₃ , and SnS ₂
journal, December 2013

Hybrid functionals based on a screened Coulomb potential
journal, May 2003

Fundamental Optical Absorption in Sn $S_{2}$ and Sn ${Se}_{2}$
journal, March 1966

Effects of precursor concentration on the optical and electrical properties of Sn _X S _Y thin films prepared by plasma-enhanced chemical vapour deposition
journal, July 2002

Influence of annealing on characteristics of tin disulfide thin films by vacuum thermal evaporation
journal, May 2012

First principles phonon calculations in materials science
journal, November 2015

Experimental validation of high thermoelectric performance in RECuZnP ₂ predicted by high-throughput DFT calculations
journal, January 2021

Electron, phonon and thermoelectric properties of Cu7PS6 crystal calculated at DFT level
journal, September 2021

Prediction of high thermoelectric performance in the low-dimensional metal halide Cs3Cu2I5
journal, April 2021

Large Power Factors in Wide Band Gap Semiconducting RFeO ₃ Materials for High-Temperature Thermoelectric Applications
journal, November 2020

BaBi ₂ O ₆ : A Promising n-Type Thermoelectric Oxide with the PbSb ₂ O ₆ Crystal Structure
journal, September 2021

Generalized cluster description of multicomponent systems
journal, November 1984

A derivation of the Ising model for the computation of phase diagrams
journal, March 1993

Large thermal conductivity decrease in point defective Bi ₂ Te ₃ bulk materials and superlattices
journal, January 2013

Resonant bonding leads to low lattice thermal conductivity
journal, April 2014

Crystal Structure Induced Ultralow Lattice Thermal Conductivity in Thermoelectric Ag ₉ AlSe ₆
journal, March 2018

Ultralow thermal conductivity of BaAg2SnSe4 and the effect of doping by Ga and In
journal, June 2019

Intrinsically low thermal conductivity from a quasi-one-dimensional crystal structure and enhanced electrical conductivity network via Pb doping in SbCrSe3
journal, June 2017

Intrinsically Low Thermal Conductivity in BiSbSe ₃ : A Promising Thermoelectric Material with Multiple Conduction Bands
journal, November 2018

Heavily Doped p-Type PbSe with High Thermoelectric Performance: An Alternative for PbTe
journal, February 2011

High Thermoelectric Performance of Ag9GaSe6 Enabled by Low Cutoff Frequency of Acoustic Phonons
journal, December 2017

Strong Phonon–Phonon Interactions Securing Extraordinary Thermoelectric Ge _{1– x} Sb _x Te with Zn-Alloying-Induced Band Alignment
journal, December 2018

Density Functional Study of the Electronic, Elastic, and Lattice Dynamic Properties of SnS ₂
journal, June 2020

Structure and magnetic properties of Mn-doped SnS2 nanopowders prepared by hydrothermal method
journal, August 2021

TG-DSC analysis, magnetic and antifungal properties of Al-doped SnS2 nanopowders
journal, July 2017

Lattice dynamics of the tin sulphides SnS ₂ , SnS and Sn ₂ S ₃ : vibrational spectra and thermal transport
journal, January 2017

Weak electron-phonon coupling contributing to high thermoelectric performance in n-type PbSe
journal, May 2012

Low effective mass leading to high thermoelectric performance
journal, January 2012

Full-scale computation for all the thermoelectric property parameters of half-Heusler compounds
journal, March 2016

Large thermoelectric power factor from crystal symmetry-protected non-bonding orbital in half-Heuslers
journal, April 2018

Extraordinary Thermoelectric Performance Realized in Hierarchically Structured AgSbSe ₂ with Ultralow Thermal Conductivity
journal, May 2018

Automating first-principles phase diagram calculations
journal, August 2002