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Title: Chemical trends of stability and band alignment of lattice-matched II-VI/III-V semiconductor interfaces

Abstract

Using the first-principles density functional theory method, we systematically investigate the structural and electronic properties of heterovalent interfaces of the lattice-matched II-VI/III-V semiconductors, i.e., ZnTe/GaSb, ZnSe/GaAs, ZnS/GaP, and ZnO/GaN. We find that, independent of the orientations, the heterovalent superlattices with period n=6 are energetically more favorable to form nonpolar interfaces. For the [001] interface, the stable nonpolar interfaces are formed by mixing 50% group-III with 50% group-II atoms or by mixing 50% group-V with 50% group-VI atoms; for the [111] nonpolar interfaces, the mixings are 25% group-III (II) and 75% group-II (III) atoms or 25% group-V (VI) and 75% group-VI (V) atoms. For all the nonpolar interfaces, the [110] interface has the lowest interfacial energy because it has the minimum number of II-V or III-VI 'wrong bonds' per unit interfacial area. The interfacial energy increases when the atomic number of the elements decreases, except for the ZnO/GaN system. The band alignments between the II-VI and III-V compounds are drastically different depending on whether they have mixed-cation or mixed-anion interfaces, but the averaged values are nearly independent of the orientations. Similarly, other than ZnO/GaN, the valence-band offsets also increase as the atomic number of the elements decreases. The abnormal trends inmore » interfacial energy and band alignment for ZnO/GaN are primarily attributed to the very short bond lengths in this system. The underlying physics behind these trends are explained.« less

Authors:
; ;
Publication Date:
Research Org.:
National Renewable Energy Lab. (NREL), Golden, CO (United States)
Sponsoring Org.:
USDOE Office of Energy Efficiency and Renewable Energy (EERE)
OSTI Identifier:
1390037
Report Number(s):
NREL/JA-5900-70103
Journal ID: ISSN 1098-0121; PRBMDO
DOE Contract Number:  
AC36-08GO28308
Resource Type:
Journal Article
Journal Name:
Physical Review. B, Condensed Matter and Materials Physics
Additional Journal Information:
Journal Volume: 91; Journal Issue: 7; Journal ID: ISSN 1098-0121
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; semiconductors; density functional theory; superlattices

Citation Formats

Deng, Hui-Xiong, Luo, Jun-Wei, and Wei, Su-Huai. Chemical trends of stability and band alignment of lattice-matched II-VI/III-V semiconductor interfaces. United States: N. p., 2015. Web. doi:10.1103/PhysRevB.91.075315.
Deng, Hui-Xiong, Luo, Jun-Wei, & Wei, Su-Huai. Chemical trends of stability and band alignment of lattice-matched II-VI/III-V semiconductor interfaces. United States. doi:10.1103/PhysRevB.91.075315.
Deng, Hui-Xiong, Luo, Jun-Wei, and Wei, Su-Huai. Sun . "Chemical trends of stability and band alignment of lattice-matched II-VI/III-V semiconductor interfaces". United States. doi:10.1103/PhysRevB.91.075315.
@article{osti_1390037,
title = {Chemical trends of stability and band alignment of lattice-matched II-VI/III-V semiconductor interfaces},
author = {Deng, Hui-Xiong and Luo, Jun-Wei and Wei, Su-Huai},
abstractNote = {Using the first-principles density functional theory method, we systematically investigate the structural and electronic properties of heterovalent interfaces of the lattice-matched II-VI/III-V semiconductors, i.e., ZnTe/GaSb, ZnSe/GaAs, ZnS/GaP, and ZnO/GaN. We find that, independent of the orientations, the heterovalent superlattices with period n=6 are energetically more favorable to form nonpolar interfaces. For the [001] interface, the stable nonpolar interfaces are formed by mixing 50% group-III with 50% group-II atoms or by mixing 50% group-V with 50% group-VI atoms; for the [111] nonpolar interfaces, the mixings are 25% group-III (II) and 75% group-II (III) atoms or 25% group-V (VI) and 75% group-VI (V) atoms. For all the nonpolar interfaces, the [110] interface has the lowest interfacial energy because it has the minimum number of II-V or III-VI 'wrong bonds' per unit interfacial area. The interfacial energy increases when the atomic number of the elements decreases, except for the ZnO/GaN system. The band alignments between the II-VI and III-V compounds are drastically different depending on whether they have mixed-cation or mixed-anion interfaces, but the averaged values are nearly independent of the orientations. Similarly, other than ZnO/GaN, the valence-band offsets also increase as the atomic number of the elements decreases. The abnormal trends in interfacial energy and band alignment for ZnO/GaN are primarily attributed to the very short bond lengths in this system. The underlying physics behind these trends are explained.},
doi = {10.1103/PhysRevB.91.075315},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
issn = {1098-0121},
number = 7,
volume = 91,
place = {United States},
year = {2015},
month = {2}
}

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