Electronic structure and thermoelectric properties of Sb-based semiconducting half-Heusler compounds

Lee, Mal-Soon; Poudeu, Ferdinand P.; Mahanti, S. D.

doi:10.1103/PhysRevB.83.085204

Title: Electronic structure and thermoelectric properties of Sb-based semiconducting half-Heusler compounds

Full Record
Other Related Research

Authors:: Lee, Mal-Soon; Poudeu, Ferdinand P.; Mahanti, S. D.

Publication Date:: Thu Feb 17 00:00:00 EST 2011

Sponsoring Org.:: USDOE

OSTI Identifier:: 1099885

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Physical Review B

Additional Journal Information:: Journal Volume: 83; Journal Issue: 8; Journal ID: ISSN 1098-0121

Publisher:: American Physical Society

Country of Publication:: United States

Language:: English

Citation Formats


                    Lee, Mal-Soon, Poudeu, Ferdinand P., and Mahanti, S. D. Electronic structure and thermoelectric properties of Sb-based semiconducting half-Heusler compounds.  United States: N. p., 2011. 
Web.  doi:10.1103/PhysRevB.83.085204.

Copy to clipboard


                    Lee, Mal-Soon, Poudeu, Ferdinand P., & Mahanti, S. D. Electronic structure and thermoelectric properties of Sb-based semiconducting half-Heusler compounds.  United States.  https://doi.org/10.1103/PhysRevB.83.085204

Copy to clipboard


                    Lee, Mal-Soon, Poudeu, Ferdinand P., and Mahanti, S. D. Thu .  
"Electronic structure and thermoelectric properties of Sb-based semiconducting half-Heusler compounds".  United States.  https://doi.org/10.1103/PhysRevB.83.085204.

Copy to clipboard


                    
@article{osti_1099885,

  title        = {Electronic structure and thermoelectric properties of Sb-based semiconducting half-Heusler compounds},

  author       = {Lee, Mal-Soon and Poudeu, Ferdinand P. and Mahanti, S. D.},

  abstractNote = {},

  doi          = {10.1103/PhysRevB.83.085204},

  journal      = {Physical Review B},

  number       = 8,

  volume       = 83,

  place        = {United States},

  year         = {Thu Feb 17 00:00:00 EST 2011},

  month        = {Thu Feb 17 00:00:00 EST 2011}

}

Copy to clipboard

Journal Article:

Free Publicly Available Full Text

Accepted Manuscript (Publisher)

Publisher's Version of Record
https://doi.org/10.1103/PhysRevB.83.085204

Other availability

Search WorldCat to find libraries that may hold this journal

Citation Metrics:

Cited by: 108 works

Citation information provided by
Web of Science

Save / Share:

Export Metadata

Save to My Library

Similar Records in DOE PAGES and OSTI.GOV collections:

Investigation on Structural, Electronic, and Thermoelectric Properties of Half-Heusler Compounds TiXSb (X = Si, Ge) under Pressure Based on Density Functional Theory (DFT)

Journal Article Kisomi, A. Fazeli ; Nedaee-Shakarab, B., E-mail: nedaeishakarab@gmail.com ; Boochani, A. ; ... - Physics of the Solid State

Based on density functional theory, structural, electronic, and thermoelectric properties of TiXSb (X = Si, Ge) at pressures of 0, 5, 10, and 15 GPa have been investigated. Structural properties at 0 GPa are in accord with other theoretical and experimental works. In electronic properties at 0 GPa, Ti-d{sup 2} orbitals have main contributions near the Fermi energy in valence band and in conduction band. According to our calculations, as shown in diagrams of electronic density of states at different pressures, peaks in the valence band move to more negative energies when the pressure increases. However, in the conduction band,more »« less
https://doi.org/10.1134/S1063783419110143
Electronic structure and thermoelectric properties of half-Heusler compounds with eight electron valence count—KScX (X = C and Ge)

Journal Article Ciftci, Yasemin O. ; Mahanti, Subhendra D. - Journal of Applied Physics

Electronic band structure and structural properties of two representative half-Heusler (HH) compounds with 8 electron valence count (VC), KScC and KScGe, have been studied using first principles methods within density functional theory and generalized gradient approximation. These systems differ from the well studied class of HH compounds like ZrNiSn and ZrCoSb which have VC = 18 because of the absence of d electrons of the transition metal atoms Ni and Co. Electronic transport properties such as Seebeck coefficient (S), electrical conductivity (σ), electronic thermal conductivity (κ{sub e}) (the latter two scaled by electronic relaxation time), and the power factor (S{sup 2}σ) havemore »« less
https://doi.org/10.1063/1.4945435
Synthesis and thermoelectric properties of n-type half-Heusler compound VCoSb with valence electron count of 19

Journal Article Zhang, Hao ; Wang, Yumei ; Huang, Lihong ; ... - Journal of Alloys and Compounds
Cited by 49
https://doi.org/10.1016/j.jallcom.2015.09.082
Electronic structure as a guide in screening for potential thermoelectrics: Demonstration for half-Heusler compounds

Journal Article Feng, Zhenzhen ; Fu, Yuhao ; Putatunda, Aditya ; ... - Physical Review B

In this study, we adopt a high-throughput search strategy that begins with electronic structure features to screen a set of half-Heusler compounds for thermoelectric performance. This is motivated by the contradictory electrical transport requirements, specifically high electrical conductivity σ and high thermopower S for obtaining high figure of merit ZT. We use an electronic fitness function that measures the extent to which a specific band structure decouples σ and S for this purpose. We then perform detailed, more costly, calculations of thermal conductivity and electrical properties for those compounds that have a high electronic fitness. This provides an efficient methodmore »« less
Cited by 30
https://doi.org/10.1103/PhysRevB.100.085202

Full Text Available
Structural phase transition, electronic structure and optical properties of half Heusler alloys LiBeZ (Z = As, Sb)

Journal Article Amudhavalli, A. ; Rajeswarapalanichamy, R., E-mail: rajeswarapalanichamy@gmail.com - AIP Conference Proceedings

Ab initio calculations are performed to investigate the structural stability, electronic structure, mechanical properties and optical properties of half Heusler alloys (LiBeAs and LiBeSb) for three different phases of zinc blende crystal structure. Among the considered phases, α- phase is found to be the most stable phase for these alloys at normal pressure. A pressure induced structural phase transition from α-phase to β- phase is observed for LiBeAs. The electronic structure reveals that these alloys are semiconductors. The optical properties confirm that these alloys are semiconductor in nature.
https://doi.org/10.1063/1.4947622

Similar Records