Study for material analogs of FeSb2 : Material design for thermoelectric materials

Kang, Chang-Jong; Kotliar, Gabriel

doi:10.1103/PhysRevMaterials.2.034604

Title: Study for material analogs of ${FeSb}_{2}$ : Material design for thermoelectric materials

Journal Article · Fri Mar 16 00:00:00 EDT 2018 · Physical Review Materials

DOI: https://doi.org/10.1103/PhysRevMaterials.2.034604 · OSTI ID:1457351

Kang, Chang-Jong ^[1];

^[2]

Rutgers Univ., Piscataway, NJ (United States). Dept. of Physics and Astronomy
Rutgers Univ., Piscataway, NJ (United States). Dept. of Physics and Astronomy; Brookhaven National Lab. (BNL), Upton, NY (United States). Condensed Matter Physics and Materials Science Dept.

Using the ab initio evolutionary algorithm (implemented in uspex) and electronic structure calculations we investigate the properties of a new thermoelectric material FeSbAs, which is a material analog of the enigmatic thermoelectric FeSb₂. We utilize the density functional theory and the Gutzwiller method to check the energetics. We find that FeSbAs can be made thermodynamically stable above ~ 30 GPa. We investigate the electronic structure and thermoelectric properties of FeSbAs based on the density functional theory and compare with those of FeSb₂. Above 50 K, FeSbAs has higher Seebeck coefficients than FeSb₂. Upon doping, the figure of merit becomes larger for FeSbAs than for FeSb₂. Another material analog FeSbP, was also investigated, and found thermodynamically unstable even at very high pressure. Regarding FeSb₂ as a member of a family of compounds (FeSb₂, FeSbAs, and FeSbP) we elucidate what are the chemical handles that control the gaps in this series. Here, we also investigate solubility (As or P for Sb in FeSb₂) we found As to be more soluble. Finally, we study a two-band model for thermoelectric properties and find that the temperature dependent chemical potential and the presence of the ionized impurities are important to explain the extremum in the Seebeck coefficient exhibited in experiments for FeSb₂.

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Research Organization:: Brookhaven National Laboratory (BNL), Upton, NY (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); National Science Foundation (NSF)

Grant/Contract Number:: SC0012704

OSTI ID:: 1457351

Report Number(s):: BNL--205800-2018-JAAM

Journal Information:: Physical Review Materials, Journal Name: Physical Review Materials Journal Issue: 3 Vol. 2; ISSN PRMHAR; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

References (51)

Sorting Stable versus Unstable Hypothetical Compounds: The Case of Multi-Functional ABX Half-Heusler Filled Tetrahedral Structures Zhang, Xiuwen; Yu, Liping; Zakutayev, Andriy Advanced Functional Materials, Vol. 22, Issue 7 https://doi.org/10.1002/adfm.201102546	journal	February 2012
Magnetic and crystallographic studies on the higher antimonies of iron, cobalt and nickel Rosenqvist, Terkel Acta Metallurgica, Vol. 1, Issue 6 https://doi.org/10.1016/0001-6160(53)90040-6	journal	November 1953
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Thermoelectric power of Kondo insulators Saso, Tetsuro; Urasaki, Kentaro Journal of Physics and Chemistry of Solids, Vol. 63, Issue 6-8 https://doi.org/10.1016/S0022-3697(02)00076-8	journal	June 2002
Good Thermoelectrics Mahan, G. . D. Solid State Physics - Advances in Research and Applications https://doi.org/10.1016/S0081-1947(08)60190-3	book	January 1998
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
USPEX—Evolutionary crystal structure prediction Glass, Colin W.; Oganov, Artem R.; Hansen, Nikolaus Computer Physics Communications, Vol. 175, Issue 11-12 https://doi.org/10.1016/j.cpc.2006.07.020	journal	December 2006
Thermal stabilities of delithiated olivine MPO4 (M=Fe, Mn) cathodes investigated using first principles calculations Ong, Shyue Ping; Jain, Anubhav; Hautier, Geoffroy Electrochemistry Communications, Vol. 12, Issue 3 https://doi.org/10.1016/j.elecom.2010.01.010	journal	March 2010
Conductivity and thermopower of heavy fermion systems with disorder Grenzebach, Claas; Czycholl, Gerd Physica B: Condensed Matter, Vol. 359-361 https://doi.org/10.1016/j.physb.2005.01.209	journal	April 2005
Li−Fe−P−O ₂ Phase Diagram from First Principles Calculations Ong, Shyue Ping; Wang, Lei; Kang, Byoungwoo Chemistry of Materials, Vol. 20, Issue 5 https://doi.org/10.1021/cm702327g	journal	February 2008
High-Throughput Combinatorial Database of Electronic Band Structures for Inorganic Scintillator Materials Setyawan, Wahyu; Gaume, Romain M.; Lam, Stephanie ACS Combinatorial Science, Vol. 13, Issue 4 https://doi.org/10.1021/co200012w	journal	June 2011
Computational predictions of energy materials using density functional theory Jain, Anubhav; Shin, Yongwoo; Persson, Kristin A. Nature Reviews Materials, Vol. 1, Issue 1 https://doi.org/10.1038/natrevmats.2015.4	journal	January 2016
Conventional superconductivity at 203 kelvin at high pressures in the sulfur hydride system Drozdov, A. P.; Eremets, M. I.; Troyan, I. A. Nature, Vol. 525, Issue 7567 https://doi.org/10.1038/nature14964	journal	August 2015
FeO2 and FeOOH under deep lower-mantle conditions and Earth’s oxygen–hydrogen cycles Hu, Qingyang; Kim, Duck Young; Yang, Wenge Nature, Vol. 534, Issue 7606 https://doi.org/10.1038/nature18018	journal	June 2016
Prediction and accelerated laboratory discovery of previously unknown 18-electron ABX compounds Gautier, Romain; Zhang, Xiuwen; Hu, Linhua Nature Chemistry, Vol. 7, Issue 4 https://doi.org/10.1038/nchem.2207	journal	March 2015
A stable compound of helium and sodium at high pressure Dong, Xiao; Oganov, Artem R.; Goncharov, Alexander F. Nature Chemistry, Vol. 9, Issue 5 https://doi.org/10.1038/nchem.2716	journal	February 2017
Colossal Seebeck effect enhanced by quasi-ballistic phonons dragging massive electrons in FeSb2 Takahashi, H.; Okazaki, R.; Ishiwata, S. Nature Communications, Vol. 7, Issue 1 https://doi.org/10.1038/ncomms12732	journal	September 2016
Investigation of exotic stable calcium carbides using theory and experiment Li, Yan-Ling; Wang, Sheng-Nan; Oganov, Artem R. Nature Communications, Vol. 6, Issue 1 https://doi.org/10.1038/ncomms7974	journal	May 2015
Design and discovery of a novel half-Heusler transparent hole conductor made of all-metallic heavy elements Yan, Feng; Zhang, Xiuwen; Yu, Yonggang G. Nature Communications, Vol. 6, Issue 1 https://doi.org/10.1038/ncomms8308	journal	June 2015
Magnetism and charge dynamics in iron pnictides Yin, Z. P.; Haule, K.; Kotliar, G. Nature Physics, Vol. 7, Issue 4 https://doi.org/10.1038/nphys1923	journal	February 2011
The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies Kirklin, Scott; Saal, James E.; Meredig, Bryce npj Computational Materials, Vol. 1, Issue 1 https://doi.org/10.1038/npjcompumats.2015.10	journal	December 2015
Pressure-induced metallization of dense (H2S)2H2 with high-Tc superconductivity Duan, Defang; Liu, Yunxian; Tian, Fubo Scientific Reports, Vol. 4, Issue 1 https://doi.org/10.1038/srep06968	journal	November 2014
Strong Reduction of Thermal Conductivity and Enhanced Thermoelectric Properties in CoSbS1-xSex Paracostibite Chmielowski, Radoslaw; Bhattacharya, Sandip; Jacob, Stéphane Scientific Reports, Vol. 7, Issue 1 https://doi.org/10.1038/srep46630	journal	April 2017
Narrow band gap and enhanced thermoelectricity in FeSb2 Sun, Peijie; Oeschler, Niels; Johnsen, Simon Dalton Trans., Vol. 39, Issue 4 https://doi.org/10.1039/B918909B	journal	January 2010
Crystal structure prediction using ab initio evolutionary techniques: Principles and applications Oganov, Artem R.; Glass, Colin W. The Journal of Chemical Physics, Vol. 124, Issue 24 https://doi.org/10.1063/1.2210932	journal	June 2006
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation Jain, Anubhav; Ong, Shyue Ping; Hautier, Geoffroy APL Materials, Vol. 1, Issue 1 https://doi.org/10.1063/1.4812323	journal	July 2013
Signatures of electronic correlations in iron silicide Tomczak, J. M.; Haule, K.; Kotliar, G. Proceedings of the National Academy of Sciences, Vol. 109, Issue 9 https://doi.org/10.1073/pnas.1118371109	journal	February 2012
The best thermoelectric. Mahan, G. D.; Sofo, J. O. Proceedings of the National Academy of Sciences, Vol. 93, Issue 15 https://doi.org/10.1073/pnas.93.15.7436	journal	July 1996
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502 https://doi.org/10.1088/0953-8984/21/39/395502	journal	September 2009
Theory of the Thermoelectric Power of Semiconductors Herring, Conyers Physical Review, Vol. 96, Issue 5 https://doi.org/10.1103/PhysRev.96.1163	journal	December 1954
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
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
Anisotropy and large magnetoresistance in the narrow-gap semiconductor FeSb 2 Petrovic, C.; Kim, J. W.; Bud’ko, S. L. Physical Review B, Vol. 67, Issue 15 https://doi.org/10.1103/PhysRevB.67.155205	journal	April 2003
Density-functional calculations of the electronic structures and magnetism of the pnictide superconductors BaFeAs 2 and BaFeSb 2 Shim, J. H.; Haule, K.; Kotliar, G. Physical Review B, Vol. 79, Issue 6 https://doi.org/10.1103/PhysRevB.79.060501	journal	February 2009
Evidence for electron-phonon interaction in Fe 1 − x M x Sb 2 ( M = Co and Cr; 0 ≤ x ≤ 0.5 ) single crystals Lazarević, N.; Popović, Z. V.; Hu, Rongwei Physical Review B, Vol. 81, Issue 14 https://doi.org/10.1103/PhysRevB.81.144302	journal	April 2010
Thermopower of correlated semiconductors: Application to FeAs 2 and FeSb 2 Tomczak, Jan M.; Haule, K.; Miyake, T. Physical Review B, Vol. 82, Issue 8 https://doi.org/10.1103/PhysRevB.82.085104	journal	August 2010
Thermodynamic, thermoelectric, and magnetic properties of FeSb 2 : A combined first-principles and experimental study Diakhate, M. S.; Hermann, R. P.; Möchel, A. Physical Review B, Vol. 84, Issue 12 https://doi.org/10.1103/PhysRevB.84.125210	journal	September 2011
Accuracy of density functional theory in predicting formation energies of ternary oxides from binary oxides and its implication on phase stability Hautier, Geoffroy; Ong, Shyue Ping; Jain, Anubhav Physical Review B, Vol. 85, Issue 15 https://doi.org/10.1103/PhysRevB.85.155208	journal	April 2012
Highly dispersive electron relaxation and colossal thermoelectricity in the correlated semiconductor FeSb 2 Sun, Peijie; Xu, Wenhu; Tomczak, Jan M. Physical Review B, Vol. 88, Issue 24 https://doi.org/10.1103/PhysRevB.88.245203	journal	December 2013
High-throughput exploration of alloying as design strategy for thermoelectrics Bhattacharya, Sandip; Madsen, Georg K. H. Physical Review B, Vol. 92, Issue 8 https://doi.org/10.1103/PhysRevB.92.085205	journal	August 2015
Phase stability and large in-plane resistivity anisotropy in the 112-type iron-based superconductor Ca 1 − x La x FeAs 2 Kang, Chang-Jong; Birol, Turan; Kotliar, Gabriel Physical Review B, Vol. 95, Issue 1 https://doi.org/10.1103/PhysRevB.95.014511	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
Unified Picture for the Colossal Thermopower Compound FeSb 2 Battiato, M.; Tomczak, J. M.; Zhong, Z. Physical Review Letters, Vol. 114, Issue 23 https://doi.org/10.1103/PhysRevLett.114.236603	journal	June 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
Phase Diagram and Electronic Structure of Praseodymium and Plutonium Lanatà, Nicola; Yao, Yongxin; Wang, Cai-Zhuang Physical Review X, Vol. 5, Issue 1 https://doi.org/10.1103/PhysRevX.5.011008	journal	January 2015
Phonons and related crystal properties from density-functional perturbation theory Baroni, Stefano; de Gironcoli, Stefano; Dal Corso, Andrea Reviews of Modern Physics, Vol. 73, Issue 2 https://doi.org/10.1103/RevModPhys.73.515	journal	July 2001
The semiconductor-to-ferromagnetic-metal transition in FeSb2 Lukoyanov, A. V.; Mazurenko, V. V.; Anisimov, V. I. The European Physical Journal B, Vol. 53, Issue 2 https://doi.org/10.1140/epjb/e2006-00361-0	journal	September 2006
Optical investigation of the metal-insulator transition in FeSb2 Perucchi, A.; Degiorgi, L.; Hu, Rongwei The European Physical Journal B, Vol. 54, Issue 2 https://doi.org/10.1140/epjb/e2006-00433-1	journal	November 2006
Colossal Seebeck coefficient in strongly correlated semiconductor FeSb ₂ Bentien, A.; Johnsen, S.; Madsen, G. K. H. Europhysics Letters (EPL), Vol. 80, Issue 1 https://doi.org/10.1209/0295-5075/80/17008	journal	September 2007
Superconductivity in Ca _{1- x} La _x FeAs ₂ : A Novel 112-Type Iron Pnictide with Arsenic Zigzag Bonds Katayama, Naoyuki; Kudo, Kazutaka; Onari, Seiichiro Journal of the Physical Society of Japan, Vol. 82, Issue 12 https://doi.org/10.7566/JPSJ.82.123702	journal	December 2013

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