Electronic structure, transport, and phonons of SrAgChF (Ch = S,Se,Te): Bulk superlattice thermoelectrics

Gudelli, Vijay Kumar; Kanchana, V.; Vaitheeswaran, G.; Singh, David J.; Svane, Axel; Christensen, Niels Egede; Mahanti, Subhendra D.

doi:10.1103/PhysRevB.92.045206

Title: Electronic structure, transport, and phonons of SrAgChF (Ch = S,Se,Te): Bulk superlattice thermoelectrics

Abstract

Here, we report calculations of the electronic structure, vibrational properties, and transport for the p-type semiconductors, SrAgChF (Ch = S, Se, and Te). We find soft phonons with low frequency optical branches intersecting the acoustic modes below 50 cm^–1, indicative of a material with low thermal conductivity. The bands at and near the valence-band maxima are highly two-dimensional, which leads to high thermopowers even at high carrier concentrations, which is a combination that suggests good thermoelectric performance. These materials may be regarded as bulk realizations of superlattice thermoelectrics.

Authors:

Gudelli, Vijay Kumar ^[1]; Kanchana, V. ^[1]; Vaitheeswaran, G. ^[2]; Singh, David J. ^[3]; Svane, Axel ^[4]; Christensen, Niels Egede ^[4]; Mahanti, Subhendra D. ^[5]

Indian Institute of Technology Hyderabad, Telangana (India)
Univ. of Hyderabad, Telangana (India)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Aarhus Univ., Aarhus (Denmark)
Michigan State Univ., East Lansing, MI (United States)

Publication Date:: Wed Jul 15 00:00:00 EDT 2015

Research Org.:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States); Energy Frontier Research Centers (EFRC) (United States). Solid-State Solar-Thermal Energy Conversion Center (S3TEC)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1195812

Alternate Identifier(s):: OSTI ID: 1194832

Grant/Contract Number:: AC05-00OR22725; SC0001299; FG02-09ER46577

Resource Type:: Accepted Manuscript

Journal Name:: Physical Review. B, Condensed Matter and Materials Physics

Additional Journal Information:: Journal Volume: 92; Journal Issue: 4; Journal ID: ISSN 1098-0121

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

Subject:: 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats


                    Gudelli, Vijay Kumar, Kanchana, V., Vaitheeswaran, G., Singh, David J., Svane, Axel, Christensen, Niels Egede, and Mahanti, Subhendra D. Electronic structure, transport, and phonons of SrAgChF (Ch = S,Se,Te): Bulk superlattice thermoelectrics.  United States: N. p., 2015. 
Web.  doi:10.1103/PhysRevB.92.045206.

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                    Gudelli, Vijay Kumar, Kanchana, V., Vaitheeswaran, G., Singh, David J., Svane, Axel, Christensen, Niels Egede, & Mahanti, Subhendra D. Electronic structure, transport, and phonons of SrAgChF (Ch = S,Se,Te): Bulk superlattice thermoelectrics.  United States.  https://doi.org/10.1103/PhysRevB.92.045206

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                    Gudelli, Vijay Kumar, Kanchana, V., Vaitheeswaran, G., Singh, David J., Svane, Axel, Christensen, Niels Egede, and Mahanti, Subhendra D. Wed .  
"Electronic structure, transport, and phonons of SrAgChF (Ch = S,Se,Te): Bulk superlattice thermoelectrics".  United States.  https://doi.org/10.1103/PhysRevB.92.045206.  https://www.osti.gov/servlets/purl/1195812.

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@article{osti_1195812,

  title        = {Electronic structure, transport, and phonons of SrAgChF (Ch = S,Se,Te): Bulk superlattice thermoelectrics},

  author       = {Gudelli, Vijay Kumar and Kanchana, V. and Vaitheeswaran, G. and Singh, David J. and Svane, Axel and Christensen, Niels Egede and Mahanti, Subhendra D.},

  abstractNote = {Here, we report calculations of the electronic structure, vibrational properties, and transport for the p-type semiconductors, SrAgChF (Ch = S, Se, and Te). We find soft phonons with low frequency optical branches intersecting the acoustic modes below 50 cm–1, indicative of a material with low thermal conductivity. The bands at and near the valence-band maxima are highly two-dimensional, which leads to high thermopowers even at high carrier concentrations, which is a combination that suggests good thermoelectric performance. These materials may be regarded as bulk realizations of superlattice thermoelectrics.},

  doi          = {10.1103/PhysRevB.92.045206},

  journal      = {Physical Review. B, Condensed Matter and Materials Physics},

  number       = 4,

  volume       = 92,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2015},

  month        = {Wed Jul 15 00:00:00 EDT 2015}

}

Copy to clipboard

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Works referenced in this record:

Materials for thermoelectric energy conversion
journal, April 1988

Wood, C
Reports on Progress in Physics, Vol. 51, Issue 4, p. 459-539
DOI: 10.1088/0034-4885/51/4/001

Thermoelectric Materials for Space and Automotive Power Generation
journal, March 2006

Yang, Jihui; Caillat, Thierry
MRS Bulletin, Vol. 31, Issue 3
DOI: 10.1557/mrs2006.49

Multiple-Filled Skutterudites: High Thermoelectric Figure of Merit through Separately Optimizing Electrical and Thermal Transports
journal, May 2011

Shi, Xun; Yang, Jiong; Salvador, James R.
Journal of the American Chemical Society, Vol. 133, Issue 20
DOI: 10.1021/ja111199y

Giant anharmonic phonon scattering in PbTe
journal, June 2011

Delaire, O.; Ma, J.; Marty, K.
Nature Materials, Vol. 10, Issue 8, p. 614-619
DOI: 10.1038/nmat3035

High-Thermoelectric Performance of Nanostructured Bismuth Antimony Telluride Bulk Alloys
journal, May 2008

Poudel, B.; Hao, Q.; Ma, Y.
Science, Vol. 320, Issue 5876, p. 634-638
DOI: 10.1126/science.1156446

Ultrahigh Thermoelectric Performance by Electron and Phonon Critical Scattering in Cu ₂ Se _1-x I _x
journal, September 2013

Liu, Huili; Yuan, Xun; Lu, Ping
Advanced Materials, Vol. 25, Issue 45
DOI: 10.1002/adma.201302660

Effect of quantum-well structures on the thermoelectric figure of merit
journal, May 1993

Hicks, L. D.; Dresselhaus, M. S.
Physical Review B, Vol. 47, Issue 19, p. 12727-12731
DOI: 10.1103/PhysRevB.47.12727

Connecting Thermoelectric Performance and Topological-Insulator Behavior: ${Bi}_{2} {Te}_{3}$ and ${Bi}_{2} {Te}_{2} Se$ from First Principles
journal, January 2015

Shi, Hongliang; Parker, David; Du, Mao-Hua
Physical Review Applied, Vol. 3, Issue 1
DOI: 10.1103/PhysRevApplied.3.014004

High Three-Dimensional Thermoelectric Performance from Low-Dimensional Bands
journal, April 2013

Parker, David; Chen, Xin; Singh, David J.
Physical Review Letters, Vol. 110, Issue 14
DOI: 10.1103/PhysRevLett.110.146601

Thermal conductivity and ballistic-phonon transport in the cross-plane direction of superlattices
journal, June 1998

Chen, G.
Physical Review B, Vol. 57, Issue 23, p. 14958-14973
DOI: 10.1103/PhysRevB.57.14958

Enhanced thermoelectric performance of rough silicon nanowires
journal, January 2008

Hochbaum, Allon I.; Chen, Renkun; Delgado, Raul Diaz
Nature, Vol. 451, Issue 7175, p. 163-167
DOI: 10.1038/nature06381

Large thermoelectric power in ${NaCo}_{2} O_{4}$ single crystals
journal, November 1997

Terasaki, I.; Sasago, Y.; Uchinokura, K.
Physical Review B, Vol. 56, Issue 20
DOI: 10.1103/PhysRevB.56.R12685

Electronic structure of ${NaCo}_{2} O_{4}$
journal, May 2000

Singh, D. J.
Physical Review B, Vol. 61, Issue 20
DOI: 10.1103/PhysRevB.61.13397

Wide-gap layered oxychalcogenide semiconductors: Materials, electronic structures and optoelectronic properties
journal, February 2006

Ueda, Kazushige; Hiramatsu, Hidenori; Hirano, Masahiro
Thin Solid Films, Vol. 496, Issue 1
DOI: 10.1016/j.tsf.2005.08.268

Iron-Based Layered Superconductor La[O _1- _x F _x ]FeAs ( x = 0.05−0.12) with T _c = 26 K
journal, March 2008

Kamihara, Yoichi; Watanabe, Takumi; Hirano, Masahiro
Journal of the American Chemical Society, Vol. 130, Issue 11
DOI: 10.1021/ja800073m

SrFeAsF as a parent compound for iron pnictide superconductors
journal, November 2008

Han, Fei; Zhu, Xiyu; Mu, Gang
Physical Review B, Vol. 78, Issue 18
DOI: 10.1103/PhysRevB.78.180503

Thermoelectric and transport properties of β-Ag2Se compounds
journal, July 2000

Ferhat, Marhoun; Nagao, Jiro
Journal of Applied Physics, Vol. 88, Issue 2
DOI: 10.1063/1.373741

Thermoelectric transport of Se-rich Ag ₂ Se in normal phases and phase transitions
journal, March 2014

Mi, Wenlong; Qiu, Pengfei; Zhang, Tiansong
Applied Physics Letters, Vol. 104, Issue 13
DOI: 10.1063/1.4870509

Thermoelectric Properties of Ag ₂ Te
journal, January 1961

Taylor, P. F.; Wood, C.
Journal of Applied Physics, Vol. 32, Issue 1
DOI: 10.1063/1.1735932

Alloying to increase the band gap for improving thermoelectric properties of Ag2Te
journal, January 2011

Pei, Yanzhong; Heinz, Nicholas A.; Snyder, G. Jeffrey
Journal of Materials Chemistry, Vol. 21, Issue 45
DOI: 10.1039/c1jm13888j

Thermoelectric properties of Ag ₁₋ _x GaTe ₂ with chalcopyrite structure
journal, August 2011

Yusufu, Aikebaier; Kurosaki, Ken; Kosuga, Atsuko
Applied Physics Letters, Vol. 99, Issue 6
DOI: 10.1063/1.3617458

Thermoelectric properties of AgGaTe $_{2}$ and related chalcopyrite structure materials
journal, March 2012

Parker, David; Singh, David J.
Physical Review B, Vol. 85, Issue 12
DOI: 10.1103/PhysRevB.85.125209

Electronic, optical properties and chemical bonding in six novel 1111-like chalcogenide fluorides AMChF (A=Sr, Ba; M=Cu, Ag; and Ch=S, Se, Te) from first principles calculations
journal, December 2012

Bannikov, V. V.; Shein, I. R.; Ivanovskii, A. L.
Journal of Solid State Chemistry, Vol. 196
DOI: 10.1016/j.jssc.2012.07.013

Preparation and crystal structures of novel LaOAgS-type copper and silver fluoride chalcogenides
journal, March 2012

Charkin, Dmitri O.; Urmanov, Arthur V.; Kazakov, Sergey M.
Journal of Alloys and Compounds, Vol. 516
DOI: 10.1016/j.jallcom.2011.11.151

Generalized Gradient Approximation Made Simple
journal, October 1996

Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
DOI: 10.1103/PhysRevLett.77.3865

A simple effective potential for exchange
journal, June 2006

Becke, Axel D.; Johnson, Erin R.
The Journal of Chemical Physics, Vol. 124, Issue 22
DOI: 10.1063/1.2213970

Merits and limits of the modified Becke-Johnson exchange potential
journal, May 2011

Koller, David; Tran, Fabien; Blaha, Peter
Physical Review B, Vol. 83, Issue 19
DOI: 10.1103/PhysRevB.83.195134

Electronic structure calculations with the Tran-Blaha modified Becke-Johnson density functional
journal, November 2010

Singh, David J.
Physical Review B, Vol. 82, Issue 20
DOI: 10.1103/PhysRevB.82.205102

BoltzTraP. A code for calculating band-structure dependent quantities
journal, July 2006

Madsen, Georg K. H.; Singh, David J.
Computer Physics Communications, Vol. 175, Issue 1
DOI: 10.1016/j.cpc.2006.03.007

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009

Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola
Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502
DOI: 10.1088/0953-8984/21/39/395502

Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients
journal, October 1992

Payne, M. C.; Teter, M. P.; Allan, D. C.
Reviews of Modern Physics, Vol. 64, Issue 4
DOI: 10.1103/RevModPhys.64.1045

First-principles simulation: ideas, illustrations and the CASTEP code
journal, March 2002

Segall, M. D.; Lindan, Philip J. D.; Probert, M. J.
Journal of Physics: Condensed Matter, Vol. 14, Issue 11
DOI: 10.1088/0953-8984/14/11/301

Electronic structure and excitonic absorption in $BaCu C h F$ ( $C h = S$ , Se, and Te)
journal, April 2010

Zakutayev, A.; Kykyneshi, R.; Schneider, G.
Physical Review B, Vol. 81, Issue 15
DOI: 10.1103/PhysRevB.81.155103

Very heavily electron-doped CrSi ₂ as a high-performance high-temperature thermoelectric material
journal, March 2012

Parker, David; Singh, David J.
New Journal of Physics, Vol. 14, Issue 3
DOI: 10.1088/1367-2630/14/3/033045

Unusual Transport and Strongly Anisotropic Thermopower in ${PtCoO}_{2}$ and ${PdCoO}_{2}$
journal, April 2010

Ong, Khuong P.; Singh, David J.; Wu, Ping
Physical Review Letters, Vol. 104, Issue 17
DOI: 10.1103/PhysRevLett.104.176601

Electronic-structure origin of the anisotropic thermopower of nanolaminated Ti $_{3}$ SiC $_{2}$ determined by polarized x-ray spectroscopy and Seebeck measurements
journal, May 2012

Magnuson, Martin; Mattesini, Maurizio; Nong, Ngo Van
Physical Review B, Vol. 85, Issue 19
DOI: 10.1103/PhysRevB.85.195134

First principles study of electronic structure, chemical bonding and elastic properties of BiOCuS
journal, May 2012

Pan, Liu-xian; Xia, Qing-lin; Ye, Shao-long
Transactions of Nonferrous Metals Society of China, Vol. 22, Issue 5
DOI: 10.1016/S1003-6326(11)61305-8

A high thermoelectric figure of merit ZT > 1 in Ba heavily doped BiCuSeO oxyselenides
journal, January 2012

Li, Jing; Sui, Jiehe; Pei, Yanling
Energy & Environmental Science, Vol. 5, Issue 9
DOI: 10.1039/c2ee22622g

Works referencing / citing this record:

Effects of Ga substitution on electronic and thermoelectric properties of gapless semiconductor V ₃ Al
journal, January 2019

Chen, Xiaorui; Huang, Yuhong; Liu, Jing
RSC Advances, Vol. 9, Issue 7
DOI: 10.1039/c8ra10471a

Structural, electronic, mechanical, and thermoelectric properties of a novel half Heusler compound HfPtPb
journal, July 2017

Kaur, Kulwinder; Rai, D. P.; Thapa, R. K.
Journal of Applied Physics, Vol. 122, Issue 4
DOI: 10.1063/1.4996648

Calculation of the stability and mechanical and phonon properties of NbRuB, TaRuB, and NbOsB compounds
journal, October 2018

Deligoz, Engin; Ozisik, Haci; Ozisik, Havva Bogaz
Philosophical Magazine, Vol. 99, Issue 3
DOI: 10.1080/14786435.2018.1539564

Improved thermoelectric performance of p-doped half-Heusler Ti _0.5 Zr _0.5 CoSb _0.5 P _0.5 , Ti _0.5 Hf _0.5 CoSb _0.5 P _0.5 , and Zr _0.5 Hf _0.5 CoSb _0.5 P _0.5 compounds
journal, November 2019

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Materials Research Express, Vol. 6, Issue 12
DOI: 10.1088/2053-1591/ab56c8

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Title: Electronic structure, transport, and phonons of SrAgChF (Ch = S,Se,Te): Bulk superlattice thermoelectrics

Abstract

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Unusual Transport and Strongly Anisotropic Thermopower in ${PtCoO}_{2}$ and ${PdCoO}_{2}$
journal, April 2010

Electronic-structure origin of the anisotropic thermopower of nanolaminated Ti $_{3}$ SiC $_{2}$ determined by polarized x-ray spectroscopy and Seebeck measurements
journal, May 2012

First principles study of electronic structure, chemical bonding and elastic properties of BiOCuS
journal, May 2012

A high thermoelectric figure of merit ZT > 1 in Ba heavily doped BiCuSeO oxyselenides
journal, January 2012

Effects of Ga substitution on electronic and thermoelectric properties of gapless semiconductor V ₃ Al
journal, January 2019

Structural, electronic, mechanical, and thermoelectric properties of a novel half Heusler compound HfPtPb
journal, July 2017

Calculation of the stability and mechanical and phonon properties of NbRuB, TaRuB, and NbOsB compounds
journal, October 2018

Improved thermoelectric performance of p-doped half-Heusler Ti _0.5 Zr _0.5 CoSb _0.5 P _0.5 , Ti _0.5 Hf _0.5 CoSb _0.5 P _0.5 , and Zr _0.5 Hf _0.5 CoSb _0.5 P _0.5 compounds
journal, November 2019