Electronic fitness function for screening semiconductors as thermoelectric materials

Xing, Guangzong; Sun, Jifeng; Li, Yuwei; Fan, Xiaofeng; Zheng, Weitao; Singh, David J.

doi:10.1103/PhysRevMaterials.1.065405

Title: Electronic fitness function for screening semiconductors as thermoelectric materials

Journal Article · Fri Nov 17 00:00:00 EST 2017 · Physical Review Materials

DOI:https://doi.org/10.1103/PhysRevMaterials.1.065405· OSTI ID:1409204

Xing, Guangzong ^[1]; Sun, Jifeng ^[2]; Li, Yuwei ^[2]; Fan, Xiaofeng ^[3]; Zheng, Weitao ^[3]; Singh, David J. ^[2]

Jilin Univ., Changchun (China); Univ. of Missouri, Columbia, MO (United States)
Univ. of Missouri, Columbia, MO (United States)
Jilin Univ., Changchun (China)

Here, we introduce a simple but efficient electronic fitness function (EFF) that describes the electronic aspect of the thermoelectric performance. This EFF finds materials that overcome the inverse relationship between σ and S based on the complexity of the electronic structures regardless of specific origin (e.g., isosurface corrugation, valley degeneracy, heavy-light bands mixture, valley anisotropy or reduced dimensionality). This function is well suited for application in high throughput screening. We applied this function to 75 different thermoelectric and potential thermoelectric materials including full- and half-Heuslers, binary semiconductors, and Zintl phases. We find an efficient screening using this transport function. The EFF identifies known high-performance p- and n-type Zintl phases and half-Heuslers. In addition, we find some previously unstudied phases with superior EFF.

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Research Organization:: Univ. of Missouri, Columbia, MO (United States); Energy Frontier Research Centers (EFRC) (United States). Solid-State Solar-Thermal Energy Conversion Center (S3TEC)

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

Grant/Contract Number:: SC0001299; FG02-09ER46577

OSTI ID:: 1409204

Alternate ID(s):: OSTI ID: 1409238

Journal Information:: Physical Review Materials, Vol. 1, Issue 6; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 97 works

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References (86)

Realizing high figure of merit in heavy-band p-type half-Heusler thermoelectric materials Fu, Chenguang; Bai, Shengqiang; Liu, Yintu Nature Communications, Vol. 6, Issue 1 https://doi.org/10.1038/ncomms9144	journal	September 2015
High Thermoelectric Power Factor Near Room Temperature in Full-Heusler Alloys Skoug, Eric J.; Zhou, Chen; Pei, Yanzhong Journal of Electronic Materials, Vol. 38, Issue 7 https://doi.org/10.1007/s11664-008-0626-x	journal	January 2009
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
The effect of Sn doping on thermoelectric performance of n-type half-Heusler NbCoSb Huang, Lihong; Zhang, Qinyong; Wang, Yumei Physical Chemistry Chemical Physics, Vol. 19, Issue 37 https://doi.org/10.1039/C7CP04801G	journal	January 2017
High Temperature Thermoelectric Properties of Half-Heusler Compound PtYSb Li, Guanghe; Kurosaki, Ken; Ohishi, Yuji Japanese Journal of Applied Physics, Vol. 52, Issue 4R https://doi.org/10.7567/JJAP.52.041804	journal	April 2013
Thermoelectric properties of n -type SrTiO ₃ Sun, Jifeng; Singh, David J. APL Materials, Vol. 4, Issue 10 https://doi.org/10.1063/1.4952610	journal	October 2016
Enhanced Thermoelectric Properties in Zinc Antimonides Bjerg, Lasse; Madsen, Georg K. H.; Iversen, Bo B. Chemistry of Materials, Vol. 23, Issue 17 https://doi.org/10.1021/cm201271d	journal	September 2011
Thermal and transport properties of the Heusler-type ${Fe}_{2} {VAl}_{1 - x} {Ge}_{x} (0 \leq x \leq 0.20)$ alloys: Effect of doping on lattice thermal conductivity, electrical resistivity, and Seebeck coefficient Nishino, Y.; Deguchi, S.; Mizutani, U. Physical Review B, Vol. 74, Issue 11 https://doi.org/10.1103/PhysRevB.74.115115	journal	September 2006
Simple rules for the understanding of Heusler compounds Graf, Tanja; Felser, Claudia; Parkin, Stuart S. P. Progress in Solid State Chemistry, Vol. 39, Issue 1 https://doi.org/10.1016/j.progsolidstchem.2011.02.001	journal	May 2011
Reevaluation of PbTe1−xIx as high performance n-type thermoelectric material LaLonde, Aaron D.; Pei, Yanzhong; Snyder, G. Jeffrey Energy & Environmental Science, Vol. 4, Issue 6 https://doi.org/10.1039/c1ee01314a	journal	January 2011
High Thermoelectric Performance via Hierarchical Compositionally Alloyed Nanostructures Zhao, Li-Dong; Hao, Shiqiang; Lo, Shih-Han Journal of the American Chemical Society, Vol. 135, Issue 19 https://doi.org/10.1021/ja403134b	journal	May 2013
Zigzag Chains of Alternating Atoms in A ₂ AuBi ( A = Na, K) and K ₂ AuSb. Synthesis, Structure, and Bonding Kim, Sung-Jin; Miller, Gordon J.; Corbett, John D. Zeitschrift für anorganische und allgemeine Chemie, Vol. 636, Issue 1 https://doi.org/10.1002/zaac.200900417	journal	January 2010
Perspective: n-type oxide thermoelectrics via visual search strategies Xing, Guangzong; Sun, Jifeng; Ong, Khuong P. APL Materials, Vol. 4, Issue 5 https://doi.org/10.1063/1.4941711	journal	February 2016
Connecting Thermoelectric Performance and Topological-Insulator Behavior: ${Bi}_{2} {Te}_{3}$ and ${Bi}_{2} {Te}_{2} Se$ from First Principles Shi, Hongliang; Parker, David; Du, Mao-Hua Physical Review Applied, Vol. 3, Issue 1 https://doi.org/10.1103/PhysRevApplied.3.014004	journal	January 2015
Automated Search for New Thermoelectric Materials: The Case of LiZnSb Madsen, Georg K. H. Journal of the American Chemical Society, Vol. 128, Issue 37 https://doi.org/10.1021/ja062526a	journal	September 2006
Enhancement of Thermoelectric Figure-of-Merit by a Bulk Nanostructuring Approach Lan, Yucheng; Minnich, Austin Jerome; Chen, Gang Advanced Functional Materials, Vol. 20, Issue 3, p. 357-376 https://doi.org/10.1002/adfm.200901512	journal	February 2010
Convergence of electronic bands for high performance bulk thermoelectrics Pei, Yanzhong; Shi, Xiaoya; LaLonde, Aaron Nature, Vol. 473, Issue 7345, p. 66-69 https://doi.org/10.1038/nature09996	journal	May 2011
High Three-Dimensional Thermoelectric Performance from Low-Dimensional Bands Parker, David; Chen, Xin; Singh, David J. Physical Review Letters, Vol. 110, Issue 14 https://doi.org/10.1103/PhysRevLett.110.146601	journal	April 2013
Achieving high power factor and output power density in p-type half-Heuslers Nb _1-x Ti _x FeSb He, Ran; Kraemer, Daniel; Mao, Jun Proceedings of the National Academy of Sciences, Vol. 113, Issue 48 https://doi.org/10.1073/pnas.1617663113	journal	November 2016
Thermoelectric Materials for Space and Automotive Power Generation Yang, Jihui; Caillat, Thierry MRS Bulletin, Vol. 31, Issue 3 https://doi.org/10.1557/mrs2006.49	journal	March 2006
High-Thermoelectric Figure of Merit Realized in p-Type Half-Heusler Compounds: ZrCoSn_xSb_1-x Sekimoto, Takeyuki; Kurosaki, Ken; Muta, Hiroaki Japanese Journal of Applied Physics, Vol. 46, Issue No. 27 https://doi.org/10.1143/JJAP.46.L673	journal	July 2007
An alternative way of linearizing the augmented plane-wave method Sjöstedt, E.; Nordström, L.; Singh, D. J. Solid State Communications, Vol. 114, Issue 1 https://doi.org/10.1016/S0038-1098(99)00577-3	journal	March 2000
Evaluation of Half-Heusler Compounds as Thermoelectric Materials Based on the Calculated Electrical Transport Properties Yang, Jiong; Li, Huanming; Wu, Ting Advanced Functional Materials, Vol. 18, Issue 19, p. 2880-2888 https://doi.org/10.1002/adfm.200701369	journal	October 2008
High thermoelectric figure of merit in heavy hole dominated PbTe Pei, Yanzhong; LaLonde, Aaron; Iwanaga, Shiho Energy & Environmental Science, Vol. 4, Issue 6 https://doi.org/10.1039/c0ee00456a	journal	January 2011
High-performance bulk thermoelectrics with all-scale hierarchical architectures Biswas, Kanishka; He, Jiaqing; Blum, Ivan D. Nature, Vol. 489, Issue 7416, p. 414-418 https://doi.org/10.1038/nature11439	journal	September 2012
Enhanced thermoelectric performance in TiNiSn-based half-Heuslers Downie, R. A.; MacLaren, D. A.; Smith, R. I. Chemical Communications, Vol. 49, Issue 39 https://doi.org/10.1039/c2cc37121a	journal	January 2013
Thermoelectric properties of tungsten-substituted Heusler Fe ₂ VAl alloy Mikami, M.; Kinemuchi, Y.; Ozaki, K. Journal of Applied Physics, Vol. 111, Issue 9 https://doi.org/10.1063/1.4710990	journal	May 2012
Revisiting the Zintl-Klemm Concept: A2AuBi (A = Li or Na) Wang, Fei; Miller, Gordon J. European Journal of Inorganic Chemistry, Vol. 2011, Issue 26 https://doi.org/10.1002/ejic.201100312	journal	June 2011
Thermoelectric Cooling and Power Generation DiSalvo, F. J. Science, Vol. 285, Issue 5428, p. 703-706 https://doi.org/10.1126/science.285.5428.703	journal	July 1999
Theory of band warping and its effects on thermoelectronic transport properties Mecholsky, Nicholas A.; Resca, Lorenzo; Pegg, Ian L. Physical Review B, Vol. 89, Issue 15 https://doi.org/10.1103/PhysRevB.89.155131	journal	April 2014
Half-Heusler compounds: novel materials for energy and spintronic applications Casper, F.; Graf, T.; Chadov, S. Semiconductor Science and Technology, Vol. 27, Issue 6 https://doi.org/10.1088/0268-1242/27/6/063001	journal	April 2012
Ultralow Thermal Conductivity in Full Heusler Semiconductors He, Jiangang; Amsler, Maximilian; Xia, Yi Physical Review Letters, Vol. 117, Issue 4 https://doi.org/10.1103/PhysRevLett.117.046602	journal	July 2016
BoltzTraP. A code for calculating band-structure dependent quantities Madsen, Georg K. H.; Singh, David J. Computer Physics Communications, Vol. 175, Issue 1 https://doi.org/10.1016/j.cpc.2006.03.007	journal	July 2006
Puckered hexagonal nets in and Lii, K. -H.; Haushalter, R. C. Journal of Solid State Chemistry, Vol. 67, Issue 2 https://doi.org/10.1016/0022-4596(87)90378-1	journal	April 1987
Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential Tran, Fabien; Blaha, Peter Physical Review Letters, Vol. 102, Issue 22 https://doi.org/10.1103/PhysRevLett.102.226401	journal	June 2009
Calculated thermoelectric properties of La-filled skutterudites Singh, D. J.; Mazin, I. I. Physical Review B, Vol. 56, Issue 4 https://doi.org/10.1103/PhysRevB.56.R1650	journal	July 1997
Engineering half-Heusler thermoelectric materials using Zintl chemistry Zeier, Wolfgang G.; Schmitt, Jennifer; Hautier, Geoffroy Nature Reviews Materials, Vol. 1, Issue 6 https://doi.org/10.1038/natrevmats.2016.32	journal	May 2016
Tuning the carrier scattering mechanism to effectively improve the thermoelectric properties Shuai, Jing; Mao, Jun; Song, Shaowei Energy & Environmental Science, Vol. 10, Issue 3 https://doi.org/10.1039/C7EE00098G	journal	January 2017
Lead-free thermoelectrics: promising thermoelectric performance in p-type SnTe1−xSex system Banik, Ananya; Biswas, Kanishka Journal of Materials Chemistry A, Vol. 2, Issue 25 https://doi.org/10.1039/c4ta01333f	journal	January 2014
Yb ₁₄ MnSb ₁₁ : New High Efficiency Thermoelectric Material for Power Generation Brown, Shawna R.; Kauzlarich, Susan M.; Gascoin, Franck Chemistry of Materials, Vol. 18, Issue 7 https://doi.org/10.1021/cm060261t	journal	April 2006
Potential for high thermoelectric performance in n-type Zintl compounds: a case study of Ba doped KAlSb ₄ Ortiz, Brenden R.; Gorai, Prashun; Krishna, Lakshmi Journal of Materials Chemistry A, Vol. 5, Issue 8 https://doi.org/10.1039/C6TA09532A	journal	January 2017
Transport properties of pure and doped M NiSn ( M =Zr, Hf) Uher, C.; Yang, J.; Hu, S. Physical Review B, Vol. 59, Issue 13 https://doi.org/10.1103/PhysRevB.59.8615	journal	April 1999
Ground-state properties of lanthanum: Treatment of extended-core states Singh, David Physical Review B, Vol. 43, Issue 8 https://doi.org/10.1103/PhysRevB.43.6388	journal	March 1991
Effect of Ti substitution on the thermoelectric properties of (Zr,Hf)NiSn half-Heusler compounds Sakurada, S.; Shutoh, N. Applied Physics Letters, Vol. 86, Issue 8 https://doi.org/10.1063/1.1868063	journal	February 2005
High Thermoelectric Performance and Enhanced Mechanical Stability of p -type Ge _{1– x} Sb _x Te Perumal, Suresh; Roychowdhury, Subhajit; Negi, Devendra S. Chemistry of Materials, Vol. 27, Issue 20 https://doi.org/10.1021/acs.chemmater.5b03434	journal	October 2015
Synthesis and thermoelectric properties of half-Heusler alloy YNiBi Li, Shanming; Zhao, Huaizhou; Li, Dandan Journal of Applied Physics, Vol. 117, Issue 20 https://doi.org/10.1063/1.4921811	journal	May 2015
Thermoelectrics with Earth Abundant Elements: High Performance p-type PbS Nanostructured with SrS and CaS Zhao, Li-Dong; He, Jiaqing; Wu, Chun-I Journal of the American Chemical Society, Vol. 134, Issue 18 https://doi.org/10.1021/ja301772w	journal	April 2012
Enhancement of thermoelectric figure-of-merit at low temperatures by titanium substitution for hafnium in n-type half-Heuslers Hf_0.75−xTi_xZr_0.25NiSn_0.99Sb_0.01 Joshi, Giri; Dahal, Tulashi; Chen, Shuo Nano Energy, Vol. 2, Issue 1, p. 82-87 https://doi.org/10.1016/j.nanoen.2012.07.020	journal	January 2013
Weak electron-phonon coupling contributing to high thermoelectric performance in n-type PbSe Wang, H.; Pei, Y.; LaLonde, A. D. Proceedings of the National Academy of Sciences, Vol. 109, Issue 25 https://doi.org/10.1073/pnas.1111419109	journal	May 2012
Stronger phonon scattering by larger differences in atomic mass and size in p-type half-Heuslers Hf_1−xTi_xCoSb_0.8Sn_0.2 Yan, Xiao; Liu, Weishu; Wang, Hui Energy & Environmental Science, Vol. 5, Issue 6, p. 7543-7548 https://doi.org/10.1039/c2ee21554c	journal	January 2012
Benefits of Carrier-Pocket Anisotropy to Thermoelectric Performance: The Case of $p$ -Type ${AgBiSe}_{2}$ Parker, David S.; May, Andrew F.; Singh, David J. Physical Review Applied, Vol. 3, Issue 6 https://doi.org/10.1103/PhysRevApplied.3.064003	journal	June 2015
Enhanced thermoelectric properties of n-type NbCoSn half-Heusler by improving phase purity He, Ran; Huang, Lihong; Wang, Yumei APL Materials, Vol. 4, Issue 10 https://doi.org/10.1063/1.4952994	journal	October 2016
Stabilizing the Optimal Carrier Concentration for High Thermoelectric Efficiency Pei, Yanzhong; LaLonde, Aaron D.; Heinz, Nicholas A. Advanced Materials, Vol. 23, Issue 47 https://doi.org/10.1002/adma.201103153	journal	November 2011
The high temperature thermoelectric performances of Zr0.5Hf0.5Ni0.8Pd0.2Sn0.99Sb0.01 alloy with nanophase inclusions Chen, L. D.; Huang, X. Y.; Zhou, M. Journal of Applied Physics, Vol. 99, Issue 6 https://doi.org/10.1063/1.2180432	journal	March 2006
Enhanced Thermoelectric Efficiency via Orthogonal Electrical and Thermal Conductances in Phosphorene Fei, Ruixiang; Faghaninia, Alireza; Soklaski, Ryan Nano Letters, Vol. 14, Issue 11 https://doi.org/10.1021/nl502865s	journal	September 2014
Materials for thermoelectric energy conversion Wood, C Reports on Progress in Physics, Vol. 51, Issue 4, p. 459-539 https://doi.org/10.1088/0034-4885/51/4/001	journal	April 1988
Codoping in SnTe: Enhancement of Thermoelectric Performance through Synergy of Resonance Levels and Band Convergence Tan, Gangjian; Shi, Fengyuan; Hao, Shiqiang Journal of the American Chemical Society, Vol. 137, Issue 15 https://doi.org/10.1021/jacs.5b00837	journal	April 2015
Electronic structure, local moments, and transport in ${Fe}_{2} VAl$ Singh, D. J.; Mazin, I. I. Physical Review B, Vol. 57, Issue 22 https://doi.org/10.1103/PhysRevB.57.14352	journal	June 1998
Thermoelectric Properties of n-type ZrNiPb-Based Half-Heuslers Mao, Jun; Zhou, Jiawei; Zhu, Hangtian Chemistry of Materials, Vol. 29, Issue 2 https://doi.org/10.1021/acs.chemmater.6b04898	journal	January 2017
High figure of merit in (Ti,Zr,Hf)NiSn half-Heusler alloys Populoh, S.; Aguirre, M. H.; Brunko, O. C. Scripta Materialia, Vol. 66, Issue 12 https://doi.org/10.1016/j.scriptamat.2012.03.002	journal	June 2012
Thermoelectric properties of titanium-based half-Heusler compounds Kurosaki, Ken; Muta, Hiroaki; Yamanaka, Shinsuke Journal of Alloys and Compounds, Vol. 384, Issue 1-2 https://doi.org/10.1016/j.jallcom.2004.03.128	journal	December 2004
Electronic transport in Heusler-type ${Fe}_{2} {VAl}_{1 - x} M_{x}$ alloys $(M = B, In, Si)$ Vasundhara, M.; Srinivas, V.; Rao, V. V. Physical Review B, Vol. 77, Issue 22 https://doi.org/10.1103/PhysRevB.77.224415	journal	June 2008
Isotropic Conduction Network and Defect Chemistry in Mg ₃₊ _δ Sb ₂ -Based Layered Zintl Compounds with High Thermoelectric Performance Tamaki, Hiromasa; Sato, Hiroki K.; Kanno, Tsutomu Advanced Materials, Vol. 28, Issue 46 https://doi.org/10.1002/adma.201603955	journal	September 2016
Preparation and structure identification of Li2NaSb Hurng, Weir-Mirn Materials Research Bulletin, Vol. 26, Issue 6 https://doi.org/10.1016/0025-5408(91)90182-L	journal	June 1991
Effects of partial substitution of Ni by Pd on the thermoelectric properties of ZrNiSn-based half-Heusler compounds Shen, Q.; Chen, L.; Goto, T. Applied Physics Letters, Vol. 79, Issue 25 https://doi.org/10.1063/1.1425459	journal	December 2001
Band engineering of high performance p-type FeNbSb based half-Heusler thermoelectric materials for figure of merit zT > 1 Fu, Chenguang; Zhu, Tiejun; Liu, Yintu Energy & Environmental Science, Vol. 8, Issue 1 https://doi.org/10.1039/C4EE03042G	journal	January 2015
Understanding thermoelectric properties from high-throughput calculations: trends, insights, and comparisons with experiment Chen, Wei; Pöhls, Jan-Hendrik; Hautier, Geoffroy Journal of Materials Chemistry C, Vol. 4, Issue 20 https://doi.org/10.1039/C5TC04339E	journal	January 2016
High-temperature thermoelectric properties of Nb-doped MNiSn (M=Ti, Zr) half-Heusler compound Muta, Hiroaki; Kanemitsu, Takanori; Kurosaki, Ken Journal of Alloys and Compounds, Vol. 469, Issue 1-2 https://doi.org/10.1016/j.jallcom.2008.02.041	journal	February 2009
Electronic origin of the high thermoelectric performance of GeTe among the p-type group IV monotellurides Li, Juan; Chen, Zhiwei; Zhang, Xinyue NPG Asia Materials, Vol. 9, Issue 3 https://doi.org/10.1038/am.2017.8	journal	March 2017
Slater-Pauling behavior and origin of the half-metallicity of the full-Heusler alloys Galanakis, I.; Dederichs, P. H.; Papanikolaou, N. Physical Review B, Vol. 66, Issue 17 https://doi.org/10.1103/PhysRevB.66.174429	journal	November 2002
Influence of band structure on the large thermoelectric performance of lanthanum telluride May, Andrew F.; Singh, David J.; Snyder, G. Jeffrey Physical Review B, Vol. 79, Issue 15 https://doi.org/10.1103/PhysRevB.79.153101	journal	April 2009
Enhancement of Thermoelectric Properties by Modulation-Doping in Silicon Germanium Alloy Nanocomposites Yu, Bo; Zebarjadi, Mona; Wang, Hui Nano Letters, Vol. 12, Issue 4, p. 2077-2082 https://doi.org/10.1021/nl3003045	journal	January 2012
High Thermoelectric Performance of p-Type SnTe via a Synergistic Band Engineering and Nanostructuring Approach Tan, Gangjian; Zhao, Li-Dong; Shi, Fengyuan Journal of the American Chemical Society, Vol. 136, Issue 19 https://doi.org/10.1021/ja500860m	journal	May 2014
On the tuning of electrical and thermal transport in thermoelectrics: an integrated theory–experiment perspective Yang, Jiong; Xi, Lili; Qiu, Wujie npj Computational Materials, Vol. 2, Issue 1 https://doi.org/10.1038/npjcompumats.2015.15	journal	February 2016
Thermoelectric Properties of Directionally Solidified Half-Heusler (M 0.5 a ,M 0.5 b )NiSn (Ma, Mb = Hf, Zr, Ti) Alloys Kimura, Yoshisato; Ueno, Hazuki; Mishima, Yoshinao Journal of Electronic Materials, Vol. 38, Issue 7 https://doi.org/10.1007/s11664-009-0710-x	journal	February 2009
High-Thermoelectric Performance of Nanostructured Bismuth Antimony Telluride Bulk Alloys Poudel, B.; Hao, Q.; Ma, Y. Science, Vol. 320, Issue 5876, p. 634-638 https://doi.org/10.1126/science.1156446	journal	May 2008
Doping and temperature dependence of thermoelectric properties in Mg $_{2}$ (Si,Sn) Pulikkotil, J. J.; Singh, D. J.; Auluck, S. Physical Review B, Vol. 86, Issue 15 https://doi.org/10.1103/PhysRevB.86.155204	journal	October 2012
A novel p-type half-Heusler from high-throughput transport and defect calculations Bhattacharya, Sandip; Madsen, Georg K. H. Journal of Materials Chemistry C, Vol. 4, Issue 47 https://doi.org/10.1039/C6TC04259G	journal	January 2016
Thermoelectric properties of p-type half-Heusler compound HfPtSn and improvement for high-performance by Ir and Co additions Kimura, Yoshisato; Zama, Akihisa Applied Physics Letters, Vol. 89, Issue 17 https://doi.org/10.1063/1.2364721	journal	October 2006
Electronic structure calculations of solids using the WIEN2k package for material sciences Schwarz, K.; Blaha, P.; Madsen, G. K. H. Computer Physics Communications, Vol. 147, Issue 1-2 https://doi.org/10.1016/S0010-4655(02)00206-0	journal	August 2002
High Thermoelectric Efficiency of n-type PbS Wang, Heng; Schechtel, Eugen; Pei, Yanzhong Advanced Energy Materials, Vol. 3, Issue 4 https://doi.org/10.1002/aenm.201200683	journal	November 2012
Automated Search for New Thermoelectric Materials: The Case of LiZnSb. Madsen, Georg K. H. ChemInform, Vol. 37, Issue 51 https://doi.org/10.1002/chin.200651010	journal	December 2006
Ultralow Thermal Conductivity in Full Heusler Semiconductors He, Jiangang; Amsler, Maximilian; Xia, Yi American Physical Society https://doi.org/10.5451/unibas-ep53943	text	January 2016
Thermoelectric refrigeration Wright, W. L. Electrical Engineering, Vol. 79, Issue 5 https://doi.org/10.1109/ee.1960.6432601	journal	May 1960
Thermoelectric Refrigeration Wright, D. A. Physics Bulletin, Vol. 16, Issue 8 https://doi.org/10.1088/0031-9112/16/8/014	journal	August 1965
Theory of Band Warping and its Effects on Thermoelectronic Transport Properties Mecholsky, Nicholas A.; Resca, Lorenzo; Pegg, Ian L. arXiv https://doi.org/10.48550/arxiv.1402.6979	text	January 2014

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Optical and electronic properties of doped $p$ -type CuI: Explanation of transparent conductivity from first principles Li, Yuwei; Sun, Jifeng; Singh, David J. Physical Review Materials, Vol. 2, Issue 3 https://doi.org/10.1103/physrevmaterials.2.035003	journal	March 2018
Understanding the asymmetrical thermoelectric performance for discovering promising thermoelectric materials Zhu, Hangtian; Mao, Jun; Feng, Zhenzhen Science Advances, Vol. 5, Issue 6 https://doi.org/10.1126/sciadv.aav5813	journal	June 2019
Tunability of electronic and optical properties of the Ba–Zr–S system via dimensional reduction Li, Yuwei; Singh, David J. The European Physical Journal B, Vol. 91, Issue 8 https://doi.org/10.1140/epjb/e2018-90125-6	journal	August 2018
DFT based study on structural stability and transport properties of Sr ₃ AsN: A potential thermoelectric material Haque, Enamul; Hossain, M. Anwar Journal of Materials Research, Vol. 34, Issue 15 https://doi.org/10.1557/jmr.2019.146	journal	April 2019
Synthesis, Powder X‐Ray Diffraction, and Ab Initio Study of TlInSe ₂ : Analysis of Its Thermoelectric Properties Chumakov, Yurii M.; Mintaş, Mehmet Fatih; Amiraslanov, Imameddin R. physica status solidi (a), Vol. 216, Issue 15 https://doi.org/10.1002/pssa.201800835	journal	February 2019
Thermoelectric properties of layered NaSbSe ₂ Putatunda, Aditya; Xing, Guangzong; Sun, Jifeng Journal of Physics: Condensed Matter, Vol. 30, Issue 22 https://doi.org/10.1088/1361-648x/aabf5b	journal	May 2018
Quantum critical point and ferromagnetic semiconducting behavior in $p$ -type ${FeAs}_{2}$ Lei, Bing-Hua; Fu, Yuhao; Feng, Zhenzhen Physical Review B, Vol. 101, Issue 2 https://doi.org/10.1103/physrevb.101.020404	journal	January 2020
Bipolar Conduction is the Origin of the Electronic Transition in Pentatellurides: Metallic vs. Semiconducting Behavior Shahi, P.; Singh, D. J.; Sun, J. P. arXiv https://doi.org/10.48550/arxiv.1611.06370	text	January 2016
Optical and Electronic Properties of Doped $p$-type CuI: Explanation of Transparent Conductivity from First Principles Li, Y.; Sun, J.; Singh, D. J. arXiv https://doi.org/10.48550/arxiv.1803.04771	text	January 2018
DFT based study on structural stability and transport properties of Sr3AsN: A potential thermoelectric material Haque, Enamul; Hossain, M. Anwar arXiv https://doi.org/10.48550/arxiv.1810.12531	text	January 2018

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