skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: High thermoelectric performance in complex phosphides enabled by stereochemically active lone pair electrons

Abstract

An alternative strategy to create optimum band shape for superior thermoelectric performance by utilizing stereochemically active lone pair electrons is proposed, which has been demonstrated in the Ag 6 Ge 10(1−x) Ga 10x P 12 .

Authors:
 [1]; ORCiD logo [2];  [3]; ORCiD logo [4];  [5]; ORCiD logo [3]; ORCiD logo [1]; ORCiD logo [3]
  1. Chongqing Univ (China); Chinese Academy of Sciences (CAS), Beijing (China)
  2. Northwestern Univ., Evanston, IL (United States)
  3. Chongqing Univ (China)
  4. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
  5. Yale Univ., New Haven, CT (United States)
Publication Date:
Research Org.:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1491639
Alternate Identifier(s):
OSTI ID: 1483899
Report Number(s):
LLNL-JRNL-741603
Journal ID: ISSN 2050-7488; JMCAET; 895402
Grant/Contract Number:  
AC52-07NA27344; FG02-07ER46433
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Materials Chemistry. A
Additional Journal Information:
Journal Volume: 6; Journal Issue: 48; Journal ID: ISSN 2050-7488
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats

Shen, Xingchen, Xia, Yi, Wang, Guiwen, Zhou, Fei, Ozolins, Vidvuds, Lu, Xu, Wang, Guoyu, and Zhou, Xiaoyuan. High thermoelectric performance in complex phosphides enabled by stereochemically active lone pair electrons. United States: N. p., 2018. Web. doi:10.1039/C8TA08448C.
Shen, Xingchen, Xia, Yi, Wang, Guiwen, Zhou, Fei, Ozolins, Vidvuds, Lu, Xu, Wang, Guoyu, & Zhou, Xiaoyuan. High thermoelectric performance in complex phosphides enabled by stereochemically active lone pair electrons. United States. doi:10.1039/C8TA08448C.
Shen, Xingchen, Xia, Yi, Wang, Guiwen, Zhou, Fei, Ozolins, Vidvuds, Lu, Xu, Wang, Guoyu, and Zhou, Xiaoyuan. Thu . "High thermoelectric performance in complex phosphides enabled by stereochemically active lone pair electrons". United States. doi:10.1039/C8TA08448C. https://www.osti.gov/servlets/purl/1491639.
@article{osti_1491639,
title = {High thermoelectric performance in complex phosphides enabled by stereochemically active lone pair electrons},
author = {Shen, Xingchen and Xia, Yi and Wang, Guiwen and Zhou, Fei and Ozolins, Vidvuds and Lu, Xu and Wang, Guoyu and Zhou, Xiaoyuan},
abstractNote = {An alternative strategy to create optimum band shape for superior thermoelectric performance by utilizing stereochemically active lone pair electrons is proposed, which has been demonstrated in the Ag 6 Ge 10(1−x) Ga 10x P 12 .},
doi = {10.1039/C8TA08448C},
journal = {Journal of Materials Chemistry. A},
number = 48,
volume = 6,
place = {United States},
year = {2018},
month = {11}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 6 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

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

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


Silver Gallium Sulfide by XPS
journal, April 1994


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

Projector augmented-wave method
journal, December 1994


Optical and electrical properties of the silver cluster compound ( Ag 6 Ge 4 P 12 ) Ge 6
journal, May 1985


Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996


Predicting phonon properties and thermal conductivity from anharmonic lattice dynamics calculations and molecular dynamics simulations
journal, February 2009


Benefits of Carrier-Pocket Anisotropy to Thermoelectric Performance: The Case of p -Type AgBiSe 2
journal, June 2015


Electrical and thermal transport properties of intermediate-valence YbAl3
journal, August 2002

  • Rowe, D. M.; Kuznetsov, V. L.; Kuznetsova, L. A.
  • Journal of Physics D: Applied Physics, Vol. 35, Issue 17
  • DOI: 10.1088/0022-3727/35/17/315

Complex thermoelectric materials
journal, February 2008

  • Snyder, G. Jeffrey; Toberer, Eric S.
  • Nature Materials, Vol. 7, Issue 2, p. 105-114
  • DOI: 10.1038/nmat2090

Elastic behaviour and vibrational anharmonicity of the cluster compound (Ag6Sn4P12)Ge6
journal, November 1986

  • Comins, J. D.; Heremans, C.; Salleh, M. D.
  • Journal of Materials Science Letters, Vol. 5, Issue 11
  • DOI: 10.1007/BF01742246

Codoping in SnTe: Enhancement of Thermoelectric Performance through Synergy of Resonance Levels and Band Convergence
journal, April 2015

  • Tan, Gangjian; Shi, Fengyuan; Hao, Shiqiang
  • Journal of the American Chemical Society, Vol. 137, Issue 15
  • DOI: 10.1021/jacs.5b00837

The best thermoelectric.
journal, July 1996

  • Mahan, G. D.; Sofo, J. O.
  • Proceedings of the National Academy of Sciences, Vol. 93, Issue 15
  • DOI: 10.1073/pnas.93.15.7436

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999


Contrasting role of antimony and bismuth dopants on the thermoelectric performance of lead selenide
journal, May 2014

  • Lee, Yeseul; Lo, Shih-Han; Chen, Changqiang
  • Nature Communications, Vol. 5, Issue 1
  • DOI: 10.1038/ncomms4640

Cooling, Heating, Generating Power, and Recovering Waste Heat with Thermoelectric Systems
journal, September 2008


Convergence of multi-valley bands as the electronic origin of high thermoelectric performance in CoSb3 skutterudites
journal, October 2015

  • Tang, Yinglu; Gibbs, Zachary M.; Agapito, Luis A.
  • Nature Materials, Vol. 14, Issue 12
  • DOI: 10.1038/nmat4430

High-efficiency thermoelectric Ba 8 Cu 14 Ge 6 P 26 : bridging the gap between tetrel-based and tetrel-free clathrates
journal, January 2017

  • Wang, Jian; Lebedev, Oleg I.; Lee, Kathleen
  • Chemical Science, Vol. 8, Issue 12
  • DOI: 10.1039/C7SC03482B

High thermoelectric performance of MgAgSb-based materials
journal, July 2014


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


High Performance Thermoelectricity in Earth-Abundant Compounds Based on Natural Mineral Tetrahedrites
journal, October 2012

  • Lu, Xu; Morelli, Donald T.; Xia, Yi
  • Advanced Energy Materials, Vol. 3, Issue 3, p. 342-348
  • DOI: 10.1002/aenm.201200650

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
journal, April 2008


From crystal to glass-like thermal conductivity in crystalline minerals
journal, January 2015

  • Bouyrie, Y.; Candolfi, C.; Pailhès, S.
  • Physical Chemistry Chemical Physics, Vol. 17, Issue 30
  • DOI: 10.1039/C5CP02900G

Thermoelectric Properties of Mineral Tetrahedrites Cu$_{10}$ Tr $_{2}$Sb$_{4}$S$_{13}$ with Low Thermal Conductivity
journal, May 2012

  • Suekuni, Koichiro; Tsuruta, Kojiro; Ariga, Tomoki
  • Applied Physics Express, Vol. 5, Issue 5
  • DOI: 10.1143/APEX.5.051201

Density-Functional Theory of Excitation Spectra of Semiconductors: Application to Si
journal, August 1983


Low-Dimensional Transport and Large Thermoelectric Power Factors in Bulk Semiconductors by Band Engineering of Highly Directional Electronic States
journal, March 2015


High Thermoelectric Performance in Non-Toxic Earth-Abundant Copper Sulfide
journal, March 2014


Thermoelectric Properties of Light-Element-Containing Zintl Compounds CaZn2−x Cu x P2 and CaMnZn1−x Cu x P2 (x = 0.0–0.2)
journal, November 2013


Phosphide–Tetrahedrite Ag 6 Ge 10 P 12 : Thermoelectric Performance of a Long-Forgotten Silver-Cluster Compound
journal, August 2017


Lattice Anharmonicity and Thermal Conductivity from Compressive Sensing of First-Principles Calculations
journal, October 2014


Ultralow thermal conductivity and high thermoelectric figure of merit in SnSe crystals
journal, April 2014

  • Zhao, Li-Dong; Lo, Shih-Han; Zhang, Yongsheng
  • Nature, Vol. 508, Issue 7496, p. 373-377
  • DOI: 10.1038/nature13184

High Seebeck coefficient AMX P 2 ( A = Ca and Yb; M , X = Zn, Cu and Mn) Zintl phosphides as high-temperature thermoelectric materials
journal, March 2011


From Bonding Asymmetry to Anharmonic Rattling in Cu 12 Sb 4 S 13 Tetrahedrites: When Lone-Pair Electrons Are Not So Lonely
journal, May 2015

  • Lai, Wei; Wang, Yuxing; Morelli, Donald T.
  • Advanced Functional Materials, Vol. 25, Issue 24
  • DOI: 10.1002/adfm.201500766

Copper ion liquid-like thermoelectrics
journal, March 2012

  • Liu, Huili; Shi, Xun; Xu, Fangfang
  • Nature Materials, Vol. 11, Issue 5, p. 422-425
  • DOI: 10.1038/nmat3273

Synthesis, Crystal Structure, and Properties of La 4 Zn 7 P 10 and La 4 Mg 1.5 Zn 8.5 P 12
journal, December 2016


    Works referencing / citing this record: