Natural off-stoichiometry causes carrier doping in half-Heusler filled tetrahedral structures

Yu, Yonggang G.; Zhang, Xiuwen; Zunger, Alex

doi:10.1103/physrevb.95.085201

Title: Natural off-stoichiometry causes carrier doping in half-Heusler filled tetrahedral structures

Journal Article · Fri Feb 03 00:00:00 EST 2017 · Physical Review. B

DOI:https://doi.org/10.1103/physrevb.95.085201· OSTI ID:1535862

Yu, Yonggang G. ^[1]; Zhang, Xiuwen ^[1]; Zunger, Alex ^[1]

Univ. of Colorado, Boulder, CO (United States)

The half-Heusler filled tetrahedral structures (FTSs) are zinc-blende-like compounds, where an additional atom is filling its previously empty interstitial site. The FTSs having 18 valence electrons per formula unit are an emerging family of functional materials, whose intrinsic doping trends underlying a wide range of electronic functionalities are yet to be understood. Interestingly, even pristine compounds without any attempt at impurity/chemical doping exhibit intriguing trends in the free carriers they exhibit. Applying the first principles theory of doping to a few prototype compounds in the A^IV B^XC^IV and A^IVB^IXC^V groups, we describe the key ingredients controlling the materials’ propensity for both intrinsic and extrinsic doping: (a) The spontaneous deviations from 1:1:1 stoichiometry reflect predictable thermodynamic stability of specific competing phases. (b) Bulk ABC compounds containing 3d elements in the B position (ZrNiSn and ZrCoSb) are predicted to be naturally 3 d rich. The B = 3d interstitials are the prevailing shallow donors, whereas the potential acceptors (e.g., Zr vacancy and Sn-on-Zr antisite) are ineffective electron killers, resulting in an overall uncompensated n-type character, even without any chemical doping. In these materials, the band edges are “natural impurity bands” due to non-Daltonian off-stoichiometry, such as B interstitials, not intrinsic bulk controlled states as in a perfect crystal. (c) Bulk ABC compounds containing 5d elements in the B position (ZrPtSn, ZrIrSb, and TaIrGe) are predicted to be naturally C rich and A poor. This promotes the hole-producing C-on- A antisite defects rather than B-interstitial donors. The resultant p-type character (without chemical doping) therein is “latent” for C = Sn and Sb; however, as the C-on-A hole-producing acceptors are rather deep and p typeness is manifest only at high temperature or via impurity doping. In contrast, in TaIrGe (B = Ir, 5d), the prevailing hole-producing Ge-on-Ta antisite (C-on- A) is shallow, making it a real p-type compound. This general physical picture establishes the basic trends of carriers in this group of materials.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Univ. of Colorado, Boulder, CO (United States); Univ. of California, Oakland, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division; USDOE

Grant/Contract Number:: SC0010467; AC02-05CH11231; FG02-13ER46959

OSTI ID:: 1535862

Alternate ID(s):: OSTI ID: 1342611

Journal Information:: Physical Review. B, Vol. 95, Issue 8; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 51 works

Citation information provided by
Web of Science

References (86)

Metal-insulator transition induced by changes in composition in the Zr1−xScxNiSn solid solution range Stadnyk, Yu. V.; Romaka, V. A.; Gorelenko, Yu. K. Journal of Alloys and Compounds, Vol. 400, Issue 1-2 https://doi.org/10.1016/j.jallcom.2005.03.071	journal	September 2005
New Class of Materials: Half-Metallic Ferromagnets de Groot, R. A.; Mueller, F. M.; Engen, P. G. van Physical Review Letters, Vol. 50, Issue 25 https://doi.org/10.1103/PhysRevLett.50.2024	journal	June 1983
Efficient hybrid density functional calculations in solids: Assessment of the Heyd–Scuseria–Ernzerhof screened Coulomb hybrid functional Heyd, Jochen; Scuseria, Gustavo E. The Journal of Chemical Physics, Vol. 121, Issue 3, p. 1187-1192 https://doi.org/10.1063/1.1760074	journal	July 2004
Effect of antisite defects on band structure and thermoelectric performance of ZrNiSn half-Heusler alloys Qiu, Pengfei; Yang, Jiong; Huang, Xiangyang Applied Physics Letters, Vol. 96, Issue 15 https://doi.org/10.1063/1.3396981	journal	April 2010
Hybrid functionals based on a screened Coulomb potential Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias The Journal of Chemical Physics, Vol. 118, Issue 18 https://doi.org/10.1063/1.1564060	journal	May 2003
On the nature and temperature dependence of the fundamental band gap of In ₂ O ₃ : Nature and temperature dependence of the fundamental band gap of In Irmscher, K.; Naumann, M.; Pietsch, M. physica status solidi (a), Vol. 211, Issue 1 https://doi.org/10.1002/pssa.201330184	journal	September 2013
Practical doping principles Zunger, Alex Applied Physics Letters, Vol. 83, Issue 1 https://doi.org/10.1063/1.1584074	journal	July 2003
Automated procedure to determine the thermodynamic stability of a material and the range of chemical potentials necessary for its formation relative to competing phases and compounds Buckeridge, J.; Scanlon, D. O.; Walsh, A. Computer Physics Communications, Vol. 185, Issue 1 https://doi.org/10.1016/j.cpc.2013.08.026	journal	January 2014
Effect of isotopic mass on the photoluminescence spectra of zinc oxide Manjón, F. J.; Mollar, M.; Hernández-Fenollosa, M. A. Solid State Communications, Vol. 128, Issue 1 https://doi.org/10.1016/S0038-1098(03)00616-1	journal	October 2003
Complex thermoelectric materials Snyder, G. Jeffrey; Toberer, Eric S. Nature Materials, Vol. 7, Issue 2, p. 105-114 https://doi.org/10.1038/nmat2090	journal	February 2008
Electrical transport properties of TiCoSb half-Heusler phases that exhibit high resistivity Xia, Y.; Ponnambalam, V.; Bhattacharya, S. Journal of Physics: Condensed Matter, Vol. 13, Issue 1 https://doi.org/10.1088/0953-8984/13/1/308	journal	December 2000
Enhanced thermoelectric properties of bulk TiNiSn via formation of a TiNi ₂ Sn second phase Douglas, Jason E.; Birkel, Christina S.; Miao, Mao-Sheng Applied Physics Letters, Vol. 101, Issue 18 https://doi.org/10.1063/1.4765358	journal	October 2012
The intrinsic disorder related alloy scattering in ZrNiSn half-Heusler thermoelectric materials Xie, Hanhui; Wang, Heng; Fu, Chenguang Scientific Reports, Vol. 4, Issue 1 https://doi.org/10.1038/srep06888	journal	November 2014
Effect of Sb doping on the thermoelectric properties of Ti-based half-Heusler compounds, TiNiSn1−xSbx Bhattacharya, S.; Pope, A. L.; Littleton, R. T. Applied Physics Letters, Vol. 77, Issue 16 https://doi.org/10.1063/1.1318237	journal	October 2000
Tunable multifunctional topological insulators in ternary Heusler compounds Chadov, Stanislav; Qi, Xiaoliang; Kübler, Jürgen Nature Materials, Vol. 9, Issue 7 https://doi.org/10.1038/nmat2770	journal	May 2010
Momentum-space formalism for the total energy of solids Ihm, J.; Zunger, A.; Cohen, M. L. Journal of Physics C: Solid State Physics, Vol. 12, Issue 21 https://doi.org/10.1088/0022-3719/12/21/009	journal	November 1979
Periodic boundary conditions in ab initio calculations Makov, G.; Payne, M. C. Physical Review B, Vol. 51, Issue 7 https://doi.org/10.1103/PhysRevB.51.4014	journal	February 1995
Evolution of III-V Nitride Alloy Electronic Structure: The Localized to Delocalized Transition Kent, P. R. C.; Zunger, Alex Physical Review Letters, Vol. 86, Issue 12 https://doi.org/10.1103/PhysRevLett.86.2613	journal	March 2001
Standard enthalpies of formation of Ptti, Ptzr, and Pthf Topor, Letitia; Kleppa, O. J. Metallurgical Transactions A, Vol. 19, Issue 7 https://doi.org/10.1007/BF02645151	journal	July 1988
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
Enhancement of Thermoelectric Efficiency in PbTe by Distortion of the Electronic Density of States Heremans, J. P.; Jovovic, V.; Toberer, E. S. Science, Vol. 321, Issue 5888, p. 554-557 https://doi.org/10.1126/science.1159725	journal	July 2008
Accurate prediction of defect properties in density functional supercell calculations Lany, Stephan; Zunger, Alex Modelling and Simulation in Materials Science and Engineering, Vol. 17, Issue 8 https://doi.org/10.1088/0965-0393/17/8/084002	journal	November 2009
Resolving the true band gap of ZrNiSn half-Heusler thermoelectric materials Schmitt, Jennifer; Gibbs, Zachary M.; Snyder, G. Jeffrey Materials Horizons, Vol. 2, Issue 1 https://doi.org/10.1039/C4MH00142G	journal	January 2015
Assessment of correction methods for the band-gap problem and for finite-size effects in supercell defect calculations: Case studies for ZnO and GaAs Lany, Stephan; Zunger, Alex Physical Review B, Vol. 78, Issue 23, Article No. 235104 https://doi.org/10.1103/PhysRevB.78.235104	journal	December 2008
Microstructure evolution of nanoprecipitates in half-Heusler TiNiSn alloys Chai, Yaw Wang; Kimura, Yoshisato Acta Materialia, Vol. 61, Issue 18 https://doi.org/10.1016/j.actamat.2013.07.030	journal	October 2013
Anomalous Optical Absorption Limit in InSb Burstein, Elias Physical Review, Vol. 93, Issue 3 https://doi.org/10.1103/PhysRev.93.632	journal	February 1954
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
Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)] Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias The Journal of Chemical Physics, Vol. 124, Issue 21 https://doi.org/10.1063/1.2204597	journal	June 2006
Prediction and Synthesis of Strain Tolerant RbCuTe Crystals Based on Rotation of One-Dimensional Nano Ribbons within a Three-Dimensional Inorganic Network Vermeer, Michael J. DeVries; Zhang, Xiuwen; Trimarchi, Giancarlo Journal of the American Chemical Society, Vol. 137, Issue 35 https://doi.org/10.1021/jacs.5b06182	journal	August 2015
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
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
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/PhysRevB.47.558	journal	January 1993
Assessing the Thermoelectric Properties of Sintered Compounds via High-Throughput Ab-Initio Calculations Wang, Shidong; Wang, Zhao; Setyawan, Wahyu Physical Review X, Vol. 1, Issue 2 https://doi.org/10.1103/PhysRevX.1.021012	journal	November 2011
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
Thermoelectric properties of p-type Fe-doped TiCoSb half-Heusler compounds Wu, Ting; Jiang, Wan; Li, Xiaoya Journal of Applied Physics, Vol. 102, Issue 10 https://doi.org/10.1063/1.2809377	journal	November 2007
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
Effect of the accumulation of excess Ni atoms in the crystal structure of the intermetallic semiconductor n-ZrNiSn Romaka, V. A.; Rogl, P.; Romaka, V. V. Semiconductors, Vol. 47, Issue 7 https://doi.org/10.1134/S1063782613070208	journal	July 2013
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
Giant Rashba-type spin splitting in bulk BiTeI Ishizaka, K.; Bahramy, M. S.; Murakawa, H. Nature Materials, Vol. 10, Issue 7 https://doi.org/10.1038/nmat3051	journal	June 2011
Half-Heusler Semiconductors as Piezoelectrics Roy, Anindya; Bennett, Joseph W.; Rabe, Karin M. Physical Review Letters, Vol. 109, Issue 3 https://doi.org/10.1103/PhysRevLett.109.037602	journal	July 2012
Searching for Alloy Configurations with Target Physical Properties: Impurity Design via a Genetic Algorithm Inverse Band Structure Approach Dudiy, S. V.; Zunger, Alex Physical Review Letters, Vol. 97, Issue 4 https://doi.org/10.1103/PhysRevLett.97.046401	journal	July 2006
The Interpretation of the Properties of Indium Antimonide Moss, T. S. Proceedings of the Physical Society. Section B, Vol. 67, Issue 10 https://doi.org/10.1088/0370-1301/67/10/306	journal	October 1954
Efficient dopants for ZrNiSn-based thermoelectric materials Hohl, Heinrich; Ramirez, Art P.; Goldmann, Claudia Journal of Physics: Condensed Matter, Vol. 11, Issue 7 https://doi.org/10.1088/0953-8984/11/7/004	journal	January 1999
Condensed phase equilibria in transition metal–In–Sb systems and predictions for thermally stable contacts to InSb Liu, W. E.; Mohney, S. E. Materials Science and Engineering: B, Vol. 103, Issue 2 https://doi.org/10.1016/S0921-5107(03)00214-9	journal	October 2003
Self-Tuning the Carrier Concentration of PbTe/Ag2Te Composites with Excess Ag for High Thermoelectric Performance Pei, Yanzhong; May, Andrew F.; Snyder, G. Jeffrey Advanced Energy Materials, Vol. 1, Issue 2 https://doi.org/10.1002/aenm.201000072	journal	February 2011
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
Topological electronic structure in half-Heusler topological insulators Al-Sawai, W.; Lin, Hsin; Markiewicz, R. S. Physical Review B, Vol. 82, Issue 12 https://doi.org/10.1103/PhysRevB.82.125208	journal	September 2010
Phase stability and property evolution of biphasic Ti–Ni–Sn alloys for use in thermoelectric applications Douglas, Jason E.; Birkel, Christina S.; Verma, Nisha Journal of Applied Physics, Vol. 115, Issue 4 https://doi.org/10.1063/1.4862955	journal	January 2014
Thermoelectric Efficiency and Compatibility Snyder, G. Jeffrey; Ursell, Tristan S. Physical Review Letters, Vol. 91, Issue 14 https://doi.org/10.1103/PhysRevLett.91.148301	journal	October 2003
Structural stability of Ni-containing half-Heusler compounds Larson, P.; Mahanti, S. D.; Kanatzidis, M. G. Physical Review B, Vol. 62, Issue 19 https://doi.org/10.1103/PhysRevB.62.12754	journal	November 2000
The inverse band-structure problem of finding an atomic configuration with given electronic properties Franceschetti, Alberto; Zunger, Alex Nature, Vol. 402, Issue 6757 https://doi.org/10.1038/46995	journal	November 1999
Electronic structure of Zr–Ni–Sn systems: role of clustering and nanostructures in half-Heusler and Heusler limits Do, Dat T.; Mahanti, S. D.; Pulikkoti, Jiji J. Journal of Physics: Condensed Matter, Vol. 26, Issue 27 https://doi.org/10.1088/0953-8984/26/27/275501	journal	June 2014
Die Kristallstrukturen LiMgN, LiZnN, Li3AlN2 und Li3GaN2 1 Juza, Robert; Hund, Franz Die Naturwissenschaften, Vol. 33, Issue 4 https://doi.org/10.1007/BF00738267	journal	January 1946
Antimonides with the half-Heusler structure: New thermoelectric materials Mastronardi, K.; Young, D.; Wang, C. -C. Applied Physics Letters, Vol. 74, Issue 10 https://doi.org/10.1063/1.123596	journal	March 1999
First-principles calculations for point defects in solids Freysoldt, Christoph; Grabowski, Blazej; Hickel, Tilmann Reviews of Modern Physics, Vol. 86, Issue 1 https://doi.org/10.1103/RevModPhys.86.253	journal	March 2014
Electronic structure of LiZnN: Interstitial insertion rule Carlsson, A. E.; Zunger, Alex; Wood, D. M. Physical Review B, Vol. 32, Issue 2 https://doi.org/10.1103/PhysRevB.32.1386	journal	July 1985
Standard enthalpies of formation of some 3d, 4d and 5d transition-metal stannides by direct synthesis calorimetry Meschel, S. V.; Kleppa, O. J. Thermochimica Acta, Vol. 314, Issue 1-2 https://doi.org/10.1016/S0040-6031(97)00467-X	journal	April 1998
Unraveling Self-Doping Effects in Thermoelectric TiNiSn Half-Heusler Compounds by Combined Theory and High-Throughput Experiments Wambach, Matthias; Stern, Robin; Bhattacharya, Sandip Advanced Electronic Materials, Vol. 2, Issue 2 https://doi.org/10.1002/aelm.201500208	journal	December 2015
Die ternären Nitride LiMgN und LiZnN. 16. Mitteilung über Metallamide und Metallnitride Juza, Robert; Hund, Franz Zeitschrift für anorganische Chemie, Vol. 257, Issue 1-3 https://doi.org/10.1002/zaac.19482570101	journal	August 1948
Half-Heusler ternary compounds as new multifunctional experimental platforms for topological quantum phenomena Lin, Hsin; Wray, L. Andrew; Xia, Yuqi Nature Materials, Vol. 9, Issue 7 https://doi.org/10.1038/nmat2771	journal	May 2010
Enhanced thermoelectric performance by the combination of alloying and doping in TiCoSb-based half-Heusler compounds Qiu, Pengfei; Huang, Xiangyang; Chen, Xihong Journal of Applied Physics, Vol. 106, Issue 10 https://doi.org/10.1063/1.3238363	journal	November 2009
Band gap and stability in the ternary intermetallic compounds NiSn M ( M =Ti,Zr,Hf): A first-principles study Öğüt, Serdar; Rabe, Karin M. Physical Review B, Vol. 51, Issue 16 https://doi.org/10.1103/PhysRevB.51.10443	journal	April 1995
First-Principles Combinatorial Design of Transition Temperatures in Multicomponent Systems: The Case of Mn in GaAs Franceschetti, A.; Dudiy, S. V.; Barabash, S. V. Physical Review Letters, Vol. 97, Issue 4 https://doi.org/10.1103/PhysRevLett.97.047202	journal	July 2006
In-gap Electronic States Responsible for the Excellent Thermoelectric Properties of Ni-based Half-Heusler Alloys Miyamoto, Koji; Kimura, Akio; Sakamoto, Kazuaki Applied Physics Express, Vol. 1 https://doi.org/10.1143/APEX.1.081901	journal	July 2008
Emergence of a few distinct structures from a single formal structure type during high-throughput screening for stable compounds: The case of RbCuS and RbCuSe Trimarchi, Giancarlo; Zhang, Xiuwen; DeVries Vermeer, Michael J. Physical Review B, Vol. 92, Issue 16 https://doi.org/10.1103/PhysRevB.92.165103	journal	October 2015
Thermoelectric Properties of Half-Heusler Type LaPdBi and GdPdBi Sekimoto, Takeyuki; Kurosaki, Ken; Muta, Hiroaki MATERIALS TRANSACTIONS, Vol. 48, Issue 8 https://doi.org/10.2320/matertrans.E-MRA2007807	journal	January 2007
Electronic structure of filled tetrahedral semiconductors Wood, D. M.; Zunger, Alex; de Groot, R. Physical Review B, Vol. 31, Issue 4 https://doi.org/10.1103/PhysRevB.31.2570	journal	February 1985
Formation and coupling of magnetic moments in Heusler alloys Kübler, J.; William, A. R.; Sommers, C. B. Physical Review B, Vol. 28, Issue 4 https://doi.org/10.1103/PhysRevB.28.1745	journal	August 1983
Fabrication and characterization of semiconducting half-Heusler YPtSb thin films Shan, Rong; Vilanova, Enrique V.; Qin, Juan physica status solidi (RRL) - Rapid Research Letters, Vol. 7, Issue 1-2 https://doi.org/10.1002/pssr.201206413	journal	November 2012
Die Verbindungen LiMgP, LiZnP und LiZnAs Nowotny, H.; Bachmayer, K. Monatshefte f�r Chemie, Vol. 81, Issue 4 https://doi.org/10.1007/BF00906437	journal	January 1950
Superconductivity in the topological semimetal YPtBi Butch, N. P.; Syers, P.; Kirshenbaum, K. Physical Review B, Vol. 84, Issue 22 https://doi.org/10.1103/PhysRevB.84.220504	journal	December 2011
Electronic structure and phase stability of LiZnAs: A half ionic and half covalent tetrahedral semiconductor Wei, Su-Huai; Zunger, Alex Physical Review Letters, Vol. 56, Issue 5 https://doi.org/10.1103/PhysRevLett.56.528	journal	February 1986
Peculiarities of structural disorder in Zr- and Hf-containing Heusler and half-Heusler stannides Romaka, V. V.; Rogl, P.; Romaka, L. Intermetallics, Vol. 35 https://doi.org/10.1016/j.intermet.2012.11.022	journal	April 2013
Inverse design approach to hole doping in ternary oxides: Enhancing $p$ -type conductivity in cobalt oxide spinels Perkins, J. D.; Paudel, T. R.; Zakutayev, A. Physical Review B, Vol. 84, Issue 20 https://doi.org/10.1103/PhysRevB.84.205207	journal	November 2011
Nonstoichiometry as a source of magnetism in otherwise nonmagnetic oxides: Magnetically interacting cation vacancies and their percolation Osorio-Guillén, J.; Lany, S.; Barabash, S. V. Physical Review B, Vol. 75, Issue 18 https://doi.org/10.1103/PhysRevB.75.184421	journal	May 2007
Semiconducting half-Heusler and LiGaGe structure type compounds Casper, Frederick; Seshadri, Ram; Felser, Claudia physica status solidi (a), Vol. 206, Issue 5 https://doi.org/10.1002/pssa.200881223	journal	May 2009
Growth and transport properties of epitaxial lattice matched half Heusler CoTiSb/InAlAs/InP(001) heterostructures Kawasaki, Jason K.; Johansson, Linda I. M.; Schultz, Brian D. Applied Physics Letters, Vol. 104, Issue 2 https://doi.org/10.1063/1.4862191	journal	January 2014
Momentum-space formalism for the total energy of solids Ihm, J.; Zunger, A.; Cohen, M. L. Journal of Physics C: Solid State Physics, Vol. 13, Issue 16 https://doi.org/10.1088/0022-3719/13/16/516	journal	June 1980
Complex thermoelectric materials Snyder, G. Jeffrey; Toberer, Eric S. Materials for Sustainable Energy https://doi.org/10.1142/9789814317665_0016	book	October 2010
High-resolution X-ray luminescence extension imaging Ou, Xiangyu; Qin, Xian; Huang, Bolong Nature, Vol. 590, Issue 7846 https://doi.org/10.1038/s41586-021-03251-6	journal	February 2021
The Band-Gap Studies of Short-Period CdO/MgO Superlattices Przeździecka, Ewa; Strąk, P.; Wierzbicka, A. Nanoscale Research Letters, Vol. 16, Issue 1 https://doi.org/10.1186/s11671-021-03517-y	journal	April 2021
Evolution of III-V Nitride Alloy Electronic Structure: The Localized to Delocalized Transition Kent, P. R. C.; Zunger, Alex The American Physical Society https://doi.org/10.17877/de290r-1792	text	January 2001
Unraveling Self-Doping Effects in Thermoelectric TiNiSn Half-Heusler Compounds by Combined Theory and High-Throughput Experiments Wambach, Matthias; Stern, Robin; Bhattacharya, Sandip Advanced Electronic Materials, Vol. 2, Issue 3 https://doi.org/10.1002/aelm.201600066	journal	March 2016
Half-Heusler semiconductors as piezoelectrics Roy, Anindya; Bennett, Joseph W.; Rabe, Karin M. arXiv https://doi.org/10.48550/arxiv.1107.5078	text	January 2011
Superconductivity in the topological semimetal YPtBi Butch, Nicholas P.; Syers, P.; Kirshenbaum, Kevin arXiv https://doi.org/10.48550/arxiv.1109.0979	text	January 2011
Electronic structure of Zr-Ni-Sn systems: role of clustering and nanostructures in Half-Heusler and Heusler limits Do, Dat T.; Mahanti, S. D.; Pulikkotil, Jiji J. arXiv https://doi.org/10.48550/arxiv.1312.2985	text	January 2013

Cited By (14)

Prediction of Novel p -Type Transparent Conductors in Layered Double Perovskites: A First-Principles Study Xu, Jian; Liu, Jian-Bo; Wang, Jianfeng Advanced Functional Materials, Vol. 28, Issue 26 https://doi.org/10.1002/adfm.201800332	journal	April 2018
Design of n-Type Transparent Conducting Oxides: The Case of Transition Metal Doping in In ₂ O ₃ Xu, Jian; Liu, Jian-Bo; Liu, Bai-Xin Advanced Electronic Materials, Vol. 4, Issue 3 https://doi.org/10.1002/aelm.201700553	journal	February 2018
Manipulation of Ni Interstitials for Realizing Large Power Factor in TiNiSn‐Based Materials Ren, Wuyang; Zhu, Hangtian; Mao, Jun Advanced Electronic Materials, Vol. 5, Issue 7 https://doi.org/10.1002/aelm.201900166	journal	May 2019
Design of Mixed‐Cation Tri‐Layered Pb‐Free Halide Perovskites for Optoelectronic Applications Liu, Zhun; Zhao, Xingang; Zunger, Alex Advanced Electronic Materials, Vol. 5, Issue 6 https://doi.org/10.1002/aelm.201900234	journal	May 2019
Instilling defect tolerance in new compounds Walsh, Aron; Zunger, Alex Nature Materials, Vol. 16, Issue 10 https://doi.org/10.1038/nmat4973	journal	September 2017
Self-propagation high-temperature synthesis of half-Heusler thermoelectric materials: reaction mechanism and applicability Xing, Yunfei; Liu, Ruiheng; Sun, Yi-Yang Journal of Materials Chemistry A, Vol. 6, Issue 40 https://doi.org/10.1039/c8ta07411a	journal	January 2018
Valence-band offsets of CoTiSb/In _0.53 Ga _0.47 As and CoTiSb/In _0.52 Al _0.48 As heterojunctions Harrington, S. D.; Sharan, A.; Rice, A. D. Applied Physics Letters, Vol. 111, Issue 6 https://doi.org/10.1063/1.4985200	journal	August 2017
Electronic structure of epitaxial half-Heusler Co _1-x Ni _x TiSb across the semiconductor to metal transition Harrington, S. D.; Logan, J. A.; Chatterjee, S. Applied Physics Letters, Vol. 113, Issue 9 https://doi.org/10.1063/1.5030553	journal	August 2018
Heusler interfaces—Opportunities beyond spintronics? Kawasaki, Jason K. APL Materials, Vol. 7, Issue 8 https://doi.org/10.1063/1.5099576	journal	August 2019
Physical, electronic and thermoelectric properties of [001] surfaces of TiCoSb half-Heusler compound Salimi, N.; Boochani, A.; Elahi, M. Materials Research Express, Vol. 6, Issue 8 https://doi.org/10.1088/2053-1591/ab1c35	journal	May 2019
Native defects in the ${Co}_{2} Ti Z$ $(Z = Si, Ge, Sn)$ full Heusler alloys: Formation and influence on the thermoelectric properties Popescu, Voicu; Kratzer, Peter; Wimmer, Sebastian Physical Review B, Vol. 96, Issue 5 https://doi.org/10.1103/physrevb.96.054443	journal	August 2017
Band structure and thermoelectric properties of half-Heusler semiconductors from many-body perturbation theory Zahedifar, Maedeh; Kratzer, Peter Physical Review B, Vol. 97, Issue 3 https://doi.org/10.1103/physrevb.97.035204	journal	January 2018
Band Structures and Transport Properties of High-Performance Half-Heusler Thermoelectric Materials by First Principles Fang, Teng; Zhao, Xinbing; Zhu, Tiejun Materials, Vol. 11, Issue 5 https://doi.org/10.3390/ma11050847	journal	May 2018
Hf/Sb co-doping induced a high thermoelectric performance of ZrNiSn: First-principles calculation Zhang, Ju; Zhang, Xiwen; Wang, Yuanxu Scientific Reports, Vol. 7, Issue 1 https://doi.org/10.1038/s41598-017-15205-y	journal	November 2017

Similar Records

Point defects and dopants of boron arsenide from first-principles calculations: Donor compensation and doping asymmetry

Journal Article · Mon Nov 19 00:00:00 EST 2018 · Applied Physics Letters · OSTI ID:1535862

Chae, S.; Mengle, K.; Heron, J. T.; +1 more

Quantized Electronic Doping towards Atomically Controlled “Charge-Engineered” Semiconductor Nanocrystals

Journal Article · Mon Jan 21 00:00:00 EST 2019 · Nano Letters · OSTI ID:1535862

Capitani, Chiara; Pinchetti, Valerio; Gariano, Graziella; +13 more

Crystal structure and electrical conductivity of lanthanum-calcium chromites-titanates La{sub 1-x}Ca{sub x}Cr{sub 1-y}Ti{sub y}O{sub 3-{delta}} (x=0-1, y=0-1)

Journal Article · Fri Oct 01 00:00:00 EDT 2004 · Journal of Solid State Chemistry · OSTI ID:1535862

Vashook, V; Vasylechko, L; Zosel, J; +3 more

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
materials science
physics
doped semiconductors
functional materials
density functional theory

Title: Natural off-stoichiometry causes carrier doping in half-Heusler filled tetrahedral structures

Citation Formats

References (86)

Cited By (14)

Similar Records

Related Subjects