Thermoelectric transport of semiconductor full-Heusler VFe 2 Al

Anand, Shashwat; Gurunathan, Ramya; Soldi, Thomas; Borgsmiller, Leah; Orenstein, Rachel; Snyder, G. Jeffrey

doi:10.1039/D0TC02659J

Thermoelectric transport of semiconductor full-Heusler VFe ₂ Al

Journal Article · Thu Aug 06 00:00:00 EDT 2020 · Journal of Materials Chemistry C

DOI:https://doi.org/10.1039/D0TC02659J· OSTI ID:1638528

^[1]; ^[1]; ^[1]; Borgsmiller, Leah ^[1]; Orenstein, Rachel ^[1]; ^[1]

Materials Science and Engineering, Northwestern University, Evanston, USA

Seebeck coefficient of VFe ₂ Al over a wide range of doping levels can be explained only with a small band-gap ( E _g ) range of 0.02–0.04 eV. This E _g value is also consistent with high-temperature resistivity data of nominally stoichiometric VFe ₂ Al.

View Accepted Manuscript (Publisher)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE)

Grant/Contract Number:: AC02-76SF00515

OSTI ID:: 1638528

Journal Information:: Journal of Materials Chemistry C, Journal Name: Journal of Materials Chemistry C Journal Issue: 30 Vol. 8; ISSN JMCCCX; ISSN 2050-7526

Publisher:: Royal Society of Chemistry (RSC)Copyright Statement

Country of Publication:: United Kingdom

Language:: English

References (64)

The Criteria for Beneficial Disorder in Thermoelectric Solid Solutions Wang, Heng; LaLonde, Aaron D.; Pei, Yanzhong Advanced Functional Materials, Vol. 23, Issue 12 https://doi.org/10.1002/adfm.201201576	journal	October 2012
Enhanced Thermoelectric Performance in 18-Electron Nb _0.8 CoSb Half-Heusler Compound with Intrinsic Nb Vacancies Xia, Kaiyang; Liu, Yintu; Anand, Shashwat Advanced Functional Materials, Vol. 28, Issue 9 https://doi.org/10.1002/adfm.201705845	journal	January 2018
The Thermoelectric Properties of Bismuth Telluride Witting, Ian T.; Chasapis, Thomas C.; Ricci, Francesco Advanced Electronic Materials, Vol. 5, Issue 6 https://doi.org/10.1002/aelm.201800904	journal	April 2019
Temperature Dependent n-Type Self Doping in Nominally 19-Electron Half-Heusler Thermoelectric Materials Anand, Shashwat; Xia, Kaiyang; Zhu, Tiejun Advanced Energy Materials, Vol. 8, Issue 30 https://doi.org/10.1002/aenm.201801409	journal	September 2018
Analytic projection from plane-wave and PAW wavefunctions and application to chemical-bonding analysis in solids Maintz, Stefan; Deringer, Volker L.; Tchougréeff, Andrei L. Journal of Computational Chemistry, Vol. 34, Issue 29 https://doi.org/10.1002/jcc.23424	journal	September 2013
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
Nuclear magnetic relaxation in Heusler alloys Fe2VGa and Fe2VAl Ooiwa, Kiyoshi; Endo, Keizo Journal of Magnetism and Magnetic Materials, Vol. 177-181 https://doi.org/10.1016/S0304-8853(97)00573-8	journal	January 1998
(V,Nb)-doped half Heusler alloys based on {Ti,Zr,Hf}NiSn with high ZT Rogl, G.; Sauerschnig, P.; Rykavets, Z. Acta Materialia, Vol. 131 https://doi.org/10.1016/j.actamat.2017.03.071	journal	June 2017
Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis Ong, Shyue Ping; Richards, William Davidson; Jain, Anubhav Computational Materials Science, Vol. 68 https://doi.org/10.1016/j.commatsci.2012.10.028	journal	February 2013
A comparative study of different exchange-correlation functionals in understanding structural, electronic and thermoelectric properties of Fe2VAl and Fe2TiSn compounds Shastri, Shivprasad S.; Pandey, Sudhir K. Computational Materials Science, Vol. 143 https://doi.org/10.1016/j.commatsci.2017.10.053	journal	February 2018
Synthesis and thermoelectric properties of microstructural Heusler Fe2VAl alloy Mikami, M.; Matsumoto, A.; Kobayashi, K. Journal of Alloys and Compounds, Vol. 461, Issue 1-2 https://doi.org/10.1016/j.jallcom.2007.07.004	journal	August 2008
Thermoelectric properties of Sb-doped Heusler Fe2VAl alloy Mikami, M.; Tanaka, S.; Kobayashi, K. Journal of Alloys and Compounds, Vol. 484, Issue 1-2 https://doi.org/10.1016/j.jallcom.2009.04.120	journal	September 2009
Thermoelectric properties of (Fe1−xCox)2VAl Heusler-type compounds Lu, Wenjia; Zhang, Wenqing; Chen, Lidong Journal of Alloys and Compounds, Vol. 484, Issue 1-2 https://doi.org/10.1016/j.jallcom.2009.05.032	journal	September 2009
The structural, elastic and thermoelectric properties of Fe2VAl at pressures Xu, Bin; Li, Xingfu; Yu, Gongqi Journal of Alloys and Compounds, Vol. 565 https://doi.org/10.1016/j.jallcom.2013.02.160	journal	July 2013
Double Half-Heuslers Anand, Shashwat; Wood, Max; Xia, Yi Joule, Vol. 3, Issue 5 https://doi.org/10.1016/j.joule.2019.04.003	journal	May 2019
Creep behavior and postcreep thermoelectric performance of the n-type half-Heusler alloy Hf0.3Zr0.7NiSn0.98Sb0.02 Al Malki, M. M.; Qiu, Q.; Zhu, T. Materials Today Physics, Vol. 9 https://doi.org/10.1016/j.mtphys.2019.100134	journal	June 2019
Unexpected band gap increase in the Fe2VAl Heusler compound Berche, A.; Noutack, M. T.; Doublet, M. -L. Materials Today Physics, Vol. 13 https://doi.org/10.1016/j.mtphys.2020.100203	journal	June 2020
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
Using the 18-Electron Rule To Understand the Nominal 19-Electron Half-Heusler NbCoSb with Nb Vacancies Zeier, Wolfgang G.; Anand, Shashwat; Huang, Lihong Chemistry of Materials, Vol. 29, Issue 3 https://doi.org/10.1021/acs.chemmater.6b04583	journal	January 2017
Improved Thermoelectric Performance in Yb ₁₄ Mn _{1− x} Zn _x Sb ₁₁ by the Reduction of Spin-Disorder Scattering Brown, Shawna R.; Toberer, Eric S.; Ikeda, Teruyuki Chemistry of Materials, Vol. 20, Issue 10 https://doi.org/10.1021/cm703616q	journal	May 2008
Crystal orbital Hamilton populations (COHP): energy-resolved visualization of chemical bonding in solids based on density-functional calculations Dronskowski, Richard; Bloechl, Peter E. The Journal of Physical Chemistry, Vol. 97, Issue 33 https://doi.org/10.1021/j100135a014	journal	August 1993
Crystal Orbital Hamilton Population (COHP) Analysis As Projected from Plane-Wave Basis Sets Deringer, Volker L.; Tchougréeff, Andrei L.; Dronskowski, Richard The Journal of Physical Chemistry A, Vol. 115, Issue 21 https://doi.org/10.1021/jp202489s	journal	June 2011
Density Functional Theory of Electronic Structure Kohn, W.; Becke, A. D.; Parr, R. G. The Journal of Physical Chemistry, Vol. 100, Issue 31 https://doi.org/10.1021/jp960669l	journal	January 1996
Thermoelectric performance of a metastable thin-film Heusler alloy Hinterleitner, B.; Knapp, I.; Poneder, M. Nature, Vol. 576, Issue 7785 https://doi.org/10.1038/s41586-019-1751-9	journal	November 2019
Higher mobility in bulk semiconductors by separating the dopants from the charge-conducting band – a case study of thermoelectric PbSe Wang, Heng; Cao, Xianlong; Takagiwa, Yoshiki Materials Horizons, Vol. 2, Issue 3 https://doi.org/10.1039/C5MH00021A	journal	January 2015
Enhanced ideal strength of thermoelectric half-Heusler TiNiSn by sub-structure engineering Li, Guodong; An, Qi; Aydemir, Umut Journal of Materials Chemistry A, Vol. 4, Issue 38 https://doi.org/10.1039/C6TA04123J	journal	January 2016
Impact of Ni content on the thermoelectric properties of half-Heusler TiNiSn Tang, Yinglu; Li, Xiaoshuang; Martin, Lukas H. J. Energy & Environmental Science, Vol. 11, Issue 2 https://doi.org/10.1039/C7EE03062B	journal	January 2018
A valence balanced rule for discovery of 18-electron half-Heuslers with defects Anand, Shashwat; Xia, Kaiyang; I. Hegde, Vinay Energy & Environmental Science, Vol. 11, Issue 6 https://doi.org/10.1039/C8EE00306H	journal	January 2018
Short-range order in defective half-Heusler thermoelectric crystals Xia, Kaiyang; Nan, Pengfei; Tan, Shihua Energy & Environmental Science, Vol. 12, Issue 5 https://doi.org/10.1039/C8EE03654C	journal	January 2019
The importance of the Mg–Mg interaction in Mg ₃ Sb ₂ –Mg ₃ Bi ₂ shown through cation site alloying Wood, Max; Imasato, Kazuki; Anand, Shashwat Journal of Materials Chemistry A, Vol. 8, Issue 4 https://doi.org/10.1039/C9TA11328B	journal	January 2020
Phonon engineering through crystal chemistry Toberer, Eric S.; Zevalkink, Alex; Snyder, G. Jeffrey Journal of Materials Chemistry, Vol. 21, Issue 40 https://doi.org/10.1039/c1jm11754h	journal	January 2011
Grain boundary dominated charge transport in Mg ₃ Sb ₂ -based compounds Kuo, Jimmy Jiahong; Kang, Stephen Dongmin; Imasato, Kazuki Energy & Environmental Science, Vol. 11, Issue 2 https://doi.org/10.1039/c7ee03326e	journal	January 2018
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
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
Thermoelectric properties of the Heusler-type Fe2VTaxAl1−x alloys Renard, Krystel; Mori, Arinori; Yamada, Yuichiro Journal of Applied Physics, Vol. 115, Issue 3 https://doi.org/10.1063/1.4861419	journal	January 2014
Band gap estimation from temperature dependent Seebeck measurement—Deviations from the 2e\|S\|maxTmax relation Gibbs, Zachary M.; Kim, Hyun-Sik; Wang, Heng Applied Physics Letters, Vol. 106, Issue 2 https://doi.org/10.1063/1.4905922	journal	January 2015
Characterization of Lorenz number with Seebeck coefficient measurement Kim, Hyun-Sik; Gibbs, Zachary M.; Tang, Yinglu APL Materials, Vol. 3, Issue 4 https://doi.org/10.1063/1.4908244	journal	April 2015
A practical field guide to thermoelectrics: Fundamentals, synthesis, and characterization Zevalkink, Alex; Smiadak, David M.; Blackburn, Jeff L. Applied Physics Reviews, Vol. 5, Issue 2 https://doi.org/10.1063/1.5021094	journal	June 2018
Advances in thermoelectrics Mao, Jun; Liu, Zihang; Zhou, Jiawei Advances in Physics, Vol. 67, Issue 2 https://doi.org/10.1080/00018732.2018.1551715	journal	April 2018
Development of thermoelectric materials based on Fe ₂ VAl Heusler compound for energy harvesting applications Nishino, Y. IOP Conference Series: Materials Science and Engineering, Vol. 18, Issue 14 https://doi.org/10.1088/1757-899×/18/14/142001	journal	March 2011
Exploring the best scenario for understanding the high temperature thermoelectric behaviour of Fe ₂ VAl Sk, Shamim; Devi, P.; Singh, Sanjay Materials Research Express, Vol. 6, Issue 2 https://doi.org/10.1088/2053-1591/aaeabd	journal	November 2018
Analytical Models of Phonon–Point-Defect Scattering Gurunathan, Ramya; Hanus, Riley; Dylla, Maxwell Physical Review Applied, Vol. 13, Issue 3 https://doi.org/10.1103/PhysRevApplied.13.034011	journal	March 2020
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
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
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
Excitonic correlations in the intermetallic Fe 2 VAl Weht, Ruben; Pickett, W. E. Physical Review B, Vol. 58, Issue 11 https://doi.org/10.1103/PhysRevB.58.6855	journal	September 1998
Semimetallic behavior in Fe 2 VAl : NMR evidence Lue, Chin-Shan; Ross, Joseph H. Physical Review B, Vol. 58, Issue 15 https://doi.org/10.1103/PhysRevB.58.9763	journal	October 1998
Field-dependent specific heat in Fe 2 VAl and the question of possible 3 d heavy fermion behavior Lue, C. S.; Ross, Joseph H.; Chang, C. F. Physical Review B, Vol. 60, Issue 20 https://doi.org/10.1103/PhysRevB.60.R13941	journal	November 1999
Thermoelectric properties of the semimetallic Heusler compounds Fe 2 − x V 1 + x M ( M = Al , Ga) Lue, C. S.; Kuo, Y. -K. Physical Review B, Vol. 66, Issue 8 https://doi.org/10.1103/PhysRevB.66.085121	journal	August 2002
Structural, thermal, and electronic properties of Fe 2 V Si 1 − x Al x Lue, C. S.; Kuo, Y. -K; Horng, S. -N. Physical Review B, Vol. 71, Issue 6 https://doi.org/10.1103/PhysRevB.71.064202	journal	February 2005
Thermal and transport properties of the Heusler-type Fe 2 VAl 1 − x Ge x ( 0 ≤ x ≤ 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
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
Electronic and thermoelectric properties of Fe 2 VAl: The role of defects and disorder Bilc, Daniel I.; Ghosez, Philippe Physical Review B, Vol. 83, Issue 20 https://doi.org/10.1103/PhysRevB.83.205204	journal	May 2011
Effect of onsite Coulomb repulsion on thermoelectric properties of full-Heusler compounds with pseudogaps Do, Dat; Lee, Mal-Soon; Mahanti, S. D. Physical Review B, Vol. 84, Issue 12 https://doi.org/10.1103/PhysRevB.84.125104	journal	September 2011
Modified Becke-Johnson potential investigation of half-metallic Heusler compounds Meinert, Markus Physical Review B, Vol. 87, Issue 4 https://doi.org/10.1103/PhysRevB.87.045103	journal	January 2013
Low-Dimensional Transport and Large Thermoelectric Power Factors in Bulk Semiconductors by Band Engineering of Highly Directional Electronic States Bilc, Daniel I.; Hautier, Geoffroy; Waroquiers, David Physical Review Letters, Vol. 114, Issue 13 https://doi.org/10.1103/PhysRevLett.114.136601	journal	March 2015
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
Semiconductorlike Behavior of Electrical Resistivity in Heusler-type Fe 2 VAl Compound Nishino, Y.; Kato, M.; Asano, S. Physical Review Letters, Vol. 79, Issue 10 https://doi.org/10.1103/PhysRevLett.79.1909	journal	September 1997
Pseudogap Formation in the Intermetallic Compounds ( Fe 1 − x V x ) 3 Al Okamura, H.; Kawahara, J.; Nanba, T. Physical Review Letters, Vol. 84, Issue 16 https://doi.org/10.1103/PhysRevLett.84.3674	journal	April 2000
Advances in thermoelectric materials research: Looking back and moving forward He, Jian; Tritt, Terry M. Science, Vol. 357, Issue 6358 https://doi.org/10.1126/science.aak9997	journal	September 2017
Effects of Re Substitution on Thermoelectric Properties of Pseudogap System Fe2VAl [擬ギャップ系 Fe2VAl の熱電特性に及ぼすRe 置換の効果] Kobayashi, Fuminori; Ide, Naoki; Nishino, Yoichi Journal of the Japan Institute of Metals, Vol. 71, Issue 2 https://doi.org/10.2320/jinstmet.71.208	journal	January 2007
Effect of Silicon Substitution on Thermoelectric Properties of Heusler-type Fe₂VAl Alloy [ホイスラー型Fe₂VAl合金の熱電特性に及ぼすSi置換の効果] Kato, Hideaki; Kato, Masaaki; Nishino, Yoichi Journal of the Japan Institute of Metals, Vol. 65, Issue 7 https://doi.org/10.2320/jinstmet1952.65.7_652	journal	January 2001
Doping Effects on Thermoelectric Properties of the Pseudogap Fe₂VAl System [擬ギャップ系Fe₂VAl合金の熱電特性に及ぼす元素置換効果] Matsuura, Hitoshi; Nishino, Yoichi; Mizutani, Uichiro Journal of the Japan Institute of Metals, Vol. 66, Issue 7 https://doi.org/10.2320/jinstmet1952.66.7_767	journal	January 2002
Machine Learning Chemical Guidelines for Engineering Electronic Structures in Half-Heusler Thermoelectric Materials Dylla, Maxwell T.; Dunn, Alexander; Anand, Shashwat Research, Vol. 2020 https://doi.org/10.34133/2020/6375171	journal	April 2020

Similar Records

Doping effects on thermoelectric properties of the off-stoichiometric Heusler compounds Fe{sub 2−x}V{sub 1+x}Al

Journal Article · Fri Mar 28 00:00:00 EDT 2014 · Journal of Applied Physics · OSTI ID:22271135

Electronic transport in lightly doped CoSb{sub 3}

Journal Article · Tue Aug 15 00:00:00 EDT 1995 · Physical Review, B: Condensed Matter · OSTI ID:90524

Thermoelectric properties of doped BaHfO{sub 3}

Journal Article · Fri May 06 00:00:00 EDT 2016 · AIP Conference Proceedings · OSTI ID:22591300

Thermoelectric transport of semiconductor full-Heusler VFe 2 Al

Citation Formats

References (64)

Similar Records

Related Subjects

Thermoelectric transport of semiconductor full-Heusler VFe ₂ Al