Boron arsenide heterostructures: lattice-matched heterointerfaces and strain effects on band alignments and mobility
Abstract
Abstract BAs is a III–V semiconductor with ultra-high thermal conductivity, but many of its electronic properties are unknown. This work applies predictive atomistic calculations to investigate the properties of BAs heterostructures, such as strain effects on band alignments and carrier mobility, considering BAs as both a thin film and a substrate for lattice-matched materials. The results show that isotropic biaxial in-plane strain decreases the band gap independent of sign or direction. In addition, 1% biaxial tensile strain increases the in-plane electron and hole mobilities at 300 K by >60% compared to the unstrained values due to a reduction of the electron effective mass and of hole interband scattering. Moreover, BAs is shown to be nearly lattice-matched with InGaN and ZnSnN 2 , two important optoelectronic semiconductors with tunable band gaps by alloying and cation disorder, respectively. The results predict type-II band alignments and determine the absolute band offsets of these two materials with BAs. The combination of the ultra-high thermal conductivity and intrinsic p-type character of BAs, with its high electron and hole mobilities that can be further increased by tensile strain, as well as the lattice-match and the type-II band alignment with intrinsically n-type InGaN and ZnSnN 2 demonstrate themore »
- Publication Date:
- Research Org.:
- Krell Institute, Ames, IA (United States); Univ. of California, Oakland, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC)
- OSTI Identifier:
- 1619670
- Alternate Identifier(s):
- OSTI ID: 1803965
- Grant/Contract Number:
- AC02-05CH11231; SC0020347
- Resource Type:
- Published Article
- Journal Name:
- npj Computational Materials
- Additional Journal Information:
- Journal Name: npj Computational Materials Journal Volume: 6 Journal Issue: 1; Journal ID: ISSN 2057-3960
- Publisher:
- Nature Publishing Group
- Country of Publication:
- United Kingdom
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Chemistry; Materials Science
Citation Formats
Bushick, Kyle, Chae, Sieun, Deng, Zihao, Heron, John T., and Kioupakis, Emmanouil. Boron arsenide heterostructures: lattice-matched heterointerfaces and strain effects on band alignments and mobility. United Kingdom: N. p., 2020.
Web. doi:10.1038/s41524-019-0270-4.
Bushick, Kyle, Chae, Sieun, Deng, Zihao, Heron, John T., & Kioupakis, Emmanouil. Boron arsenide heterostructures: lattice-matched heterointerfaces and strain effects on band alignments and mobility. United Kingdom. https://doi.org/10.1038/s41524-019-0270-4
Bushick, Kyle, Chae, Sieun, Deng, Zihao, Heron, John T., and Kioupakis, Emmanouil. Thu .
"Boron arsenide heterostructures: lattice-matched heterointerfaces and strain effects on band alignments and mobility". United Kingdom. https://doi.org/10.1038/s41524-019-0270-4.
@article{osti_1619670,
title = {Boron arsenide heterostructures: lattice-matched heterointerfaces and strain effects on band alignments and mobility},
author = {Bushick, Kyle and Chae, Sieun and Deng, Zihao and Heron, John T. and Kioupakis, Emmanouil},
abstractNote = {Abstract BAs is a III–V semiconductor with ultra-high thermal conductivity, but many of its electronic properties are unknown. This work applies predictive atomistic calculations to investigate the properties of BAs heterostructures, such as strain effects on band alignments and carrier mobility, considering BAs as both a thin film and a substrate for lattice-matched materials. The results show that isotropic biaxial in-plane strain decreases the band gap independent of sign or direction. In addition, 1% biaxial tensile strain increases the in-plane electron and hole mobilities at 300 K by >60% compared to the unstrained values due to a reduction of the electron effective mass and of hole interband scattering. Moreover, BAs is shown to be nearly lattice-matched with InGaN and ZnSnN 2 , two important optoelectronic semiconductors with tunable band gaps by alloying and cation disorder, respectively. The results predict type-II band alignments and determine the absolute band offsets of these two materials with BAs. The combination of the ultra-high thermal conductivity and intrinsic p-type character of BAs, with its high electron and hole mobilities that can be further increased by tensile strain, as well as the lattice-match and the type-II band alignment with intrinsically n-type InGaN and ZnSnN 2 demonstrate the potential of BAs heterostructures for electronic and optoelectronic devices.},
doi = {10.1038/s41524-019-0270-4},
journal = {npj Computational Materials},
number = 1,
volume = 6,
place = {United Kingdom},
year = {Thu Jan 16 00:00:00 EST 2020},
month = {Thu Jan 16 00:00:00 EST 2020}
}
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