Prospective high thermoelectric performance of the heavily p-doped half-Heusler compound CoVSn

Shi, Hongliang; Ming, Wenmei; Parker, David S.; Du, Mao-Hua; Singh, David J.

doi:10.1103/PhysRevB.95.195207

Title: Prospective high thermoelectric performance of the heavily $p$ -doped half-Heusler compound CoVSn

Journal Article · Thu May 11 04:00:00 UTC 2017 · Physical Review B

DOI: https://doi.org/10.1103/PhysRevB.95.195207 · OSTI ID:1364324

Shi, Hongliang ^[1]; Ming, Wenmei ^[2]; Parker, David S. ^[2]; Du, Mao-Hua ^[2]; Singh, David J. ^[3]

Beihang Univ., Beijing (China). Dept. of Physics. Key Lab. of Micro-Nano Measurement-Manipulation and Physics
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science and Technology Division
Univ. of Missouri, Columbia, MO (United States). Dept. of Physics and Astronomy

The electronic structure and transport properties of the half-Heusler compound CoVSn are studied in this paper systematically by combining first-principles electronic structure calculations and Boltzmann transport theory. The band structure at the valence-band edge is complex with multiple maxima derived from hybridized transition element d states. The result is a calculated thermopower larger than 200 μV /Κ within a wide range of doping concentrations and temperatures for heavily doped p-type CoVSn. The thermoelectric properties additionally benefit from the corrugated shapes of the hole pockets in our calculated isoenergy surfaces. Our calculated power factor S²σ/τ (with respect to an average unknown scattering time) of CoVSn is comparable to that of FeNbSb. A smaller lattice thermal conductivity can be expected from the smaller group velocities of acoustical modes compared to FeNbSb. Finally, overall, good thermoelectric performance for CoVSn can be expected by considering the electronic transport and lattice thermal conductivity.

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Research Organization:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Univ. of Missouri, Columbia, MO (United States); Beihang Univ., Beijing (China); 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) (SC-22); National Natural Science Foundation of China (NSFC) (China); Beihang Univ. (China)

Grant/Contract Number:: SC0001299; AC05-00OR22725; SC0001299

OSTI ID:: 1364324

Journal Information:: Physical Review B, Journal Name: Physical Review B Journal Issue: 19 Vol. 95; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

References (41)

Nanostructured Thermoelectrics physica status solidi (a), Vol. 213, Issue 3 https://doi.org/10.1002/pssa.201670621	journal	March 2016
Study of the 18-electron band gap and ferromagnetism in semi-Heusler compounds by non-spin-polarized electronic band structure calculations Jung, D.; Koo, H.-J.; Whangbo, M.-H. Journal of Molecular Structure: THEOCHEM, Vol. 527, Issue 1-3, p. 113-119 https://doi.org/10.1016/S0166-1280(00)00483-8	journal	August 2000
High-performance half-Heusler thermoelectric materials Hf1−x ZrxNiSn1−ySby prepared by levitation melting and spark plasma sintering Yu, Cui; Zhu, Tie-Jun; Shi, Rui-Zhi Acta Materialia, Vol. 57, Issue 9 https://doi.org/10.1016/j.actamat.2009.02.026	journal	May 2009
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
Nanostructured thermoelectrics Pichanusakorn, Paothep; Bandaru, Prabhakar Materials Science and Engineering: R: Reports, Vol. 67, Issue 2-4 https://doi.org/10.1016/j.mser.2009.10.001	journal	January 2010
Theoretical Prediction and Experimental Realization of New Stable Inorganic Materials Using the Inverse Design Approach Zakutayev, Andriy; Zhang, Xiuwen; Nagaraja, Arpun Journal of the American Chemical Society, Vol. 135, Issue 27 https://doi.org/10.1021/ja311599g	journal	June 2013
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
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
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
Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets Chen, Ruyi; Cui, Qirui; Liao, Liyang Nature Communications, Vol. 12, Issue 1 https://doi.org/10.1038/s41467-021-23414-3	journal	May 2021
Importance of non-parabolic band effects in the thermoelectric properties of semiconductors Chen, Xin; Parker, David; Singh, David J. Scientific Reports, Vol. 3, Issue 1 https://doi.org/10.1038/srep03168	journal	November 2013
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
Thermoelectric properties and high-temperature stability of the Ti _1−x V _x CoSb _1−x Sn _x half-Heusler alloys Asaad, M.; Buckman, J.; Smith, R. I. RSC Advances, Vol. 6, Issue 61 https://doi.org/10.1039/C6RA09549F	journal	January 2016
Rapid preparation of CeFe4Sb12 skutterudite by melt spinning: rich nanostructures and high thermoelectric performance Tan, Gangjian; Liu, Wei; Wang, Shanyu Journal of Materials Chemistry A, Vol. 1, Issue 40 https://doi.org/10.1039/c3ta13024j	journal	January 2013
(Zr,Hf)Co(Sb,Sn) half-Heusler phases as high-temperature (>700°C) p-type thermoelectric materials Culp, Slade R.; Simonson, J. W.; Poon, S. Joseph Applied Physics Letters, Vol. 93, Issue 2 https://doi.org/10.1063/1.2959103	journal	July 2008
Unique nanostructures and enhanced thermoelectric performance of melt-spun BiSbTe alloys Xie, Wenjie; Tang, Xinfeng; Yan, Yonggao Applied Physics Letters, Vol. 94, Issue 10 https://doi.org/10.1063/1.3097026	journal	March 2009
Uncovering high thermoelectric figure of merit in (Hf,Zr)NiSn half-Heusler alloys Chen, L.; Gao, S.; Zeng, X. Applied Physics Letters, Vol. 107, Issue 4 https://doi.org/10.1063/1.4927661	journal	July 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
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
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
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
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
Electronic and thermoelectric properties of Cu Co O 2 : Density functional calculations Singh, D. J. Physical Review B, Vol. 76, Issue 8 https://doi.org/10.1103/PhysRevB.76.085110	journal	August 2007
High-temperature thermoelectric performance of heavily doped PbSe Parker, David; Singh, David J. Physical Review B, Vol. 82, Issue 3, Article No. 035204 https://doi.org/10.1103/PhysRevB.82.035204	journal	July 2010
Merits and limits of the modified Becke-Johnson exchange potential Koller, David; Tran, Fabien; Blaha, Peter Physical Review B, Vol. 83, Issue 19 https://doi.org/10.1103/PhysRevB.83.195134	journal	May 2011
Correcting density functional theory for accurate predictions of compound enthalpies of formation: Fitted elemental-phase reference energies Stevanović, Vladan; Lany, Stephan; Zhang, Xiuwen Physical Review B, Vol. 85, Issue 11 https://doi.org/10.1103/PhysRevB.85.115104	journal	March 2012
Ternary semiconductors NiZrSn and CoZrBi with half-Heusler structure: A first-principles study Fiedler, Gregor; Kratzer, Peter Physical Review B, Vol. 94, Issue 7 https://doi.org/10.1103/PhysRevB.94.075203	journal	August 2016
Computational investigation of half-Heusler compounds for spintronics applications Ma, Jianhua; Hegde, Vinay I.; Munira, Kamaram Physical Review B, Vol. 95, Issue 2 https://doi.org/10.1103/PhysRevB.95.024411	journal	January 2017
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
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
Potential Thermoelectric Performance from Optimization of Hole-Doped Bi 2 Se 3 Parker, David; Singh, David J. Physical Review X, Vol. 1, Issue 2 https://doi.org/10.1103/PhysRevX.1.021005	journal	October 2011
Finding Unprecedentedly Low-Thermal-Conductivity Half-Heusler Semiconductors via High-Throughput Materials Modeling Carrete, Jesús; Li, Wu; Mingo, Natalio Physical Review X, Vol. 4, Issue 1 https://doi.org/10.1103/PhysRevX.4.011019	journal	February 2014
Magnetism of new semi-Heusler compounds FeVSn and CoVSn Lue, C. S.; Oner, Y.; Naugle, D. G. IEEE Transactions on Magnetics, Vol. 37, Issue 4 https://doi.org/10.1109/20.951101	journal	July 2001
Ultrahigh power factor and thermoelectric performance in hole-doped single-crystal SnSe Zhao, L.-D.; Tan, G.; Hao, S. Science, Vol. 351, Issue 6269, p. 141-144 https://doi.org/10.1126/science.aad3749	journal	November 2015
“Pudding Mold” Band Drives Large Thermopower in Na _x CoO ₂ Kuroki, Kazuhiko; Arita, Ryotaro Journal of the Physical Society of Japan, Vol. 76, Issue 8 https://doi.org/10.1143/JPSJ.76.083707	journal	August 2007
CRC Handbook of Thermoelectrics Rowe, D. M. https://doi.org/10.1201/9781420049718	book	January 2017
"Pudding mold" band drives large thermopower in Na$_x$CoO$_2$ Kuroki, Kazuhiko; Arita, Ryotaro arXiv https://doi.org/10.48550/arxiv.0705.3088	text	January 2007
Finding unprecedentedly low-thermal-conductivity half-Heusler semiconductors via high-throughput materials modeling Carrete, Jesús; Li, Wu; Mingo, Natalio arXiv https://doi.org/10.48550/arxiv.1401.2439	text	January 2014
Ternary Semiconductors NiZrSn and CoZrBi with half-Heusler structure: a first-principles study Fiedler, Gregor; Kratzer, Peter arXiv https://doi.org/10.48550/arxiv.1608.01957	text	January 2016
Computational Investigation of Half-Heusler Compounds for Spintronics Applications Ma, Jianhua; Hegde, Vinay I.; Munira, Kamaram arXiv https://doi.org/10.48550/arxiv.1610.02444	text	January 2016

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Photoemission study of the electronic structure of valence band convergent SnSe Wang, C. W.; Xia, Y. Y. Y.; Tian, Z. Physical Review B, Vol. 96, Issue 16 https://doi.org/10.1103/physrevb.96.165118	journal	October 2017
Electronic fitness function for screening semiconductors as thermoelectric materials Xing, Guangzong; Sun, Jifeng; Li, Yuwei Physical Review Materials, Vol. 1, Issue 6 https://doi.org/10.1103/physrevmaterials.1.065405	journal	November 2017
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Photoemission Study of the Electronic Structure of Valence Band Convergent SnSe Wang, C. W.; Xia, Y. Y. Y.; Tian, Z. arXiv https://doi.org/10.48550/arxiv.1804.04357	text	January 2018
First-principles investigations of orthorhombic-cubic phase transition and its effect on thermoelectric properties in cobalt-based ternary alloys Singh, Sapna; Zeeshan, Mohd; Brink, Jeroen van den arXiv https://doi.org/10.48550/arxiv.1904.02485	text	January 2019

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