First-principles study of bandgap bowing in BGaN alloys
Abstract
III-nitride alloys continue to drive advances in electronic and optoelectronic devices. Recently, boron-containing nitride alloys have been explored with the goal of expanding the range of applications. Using first-principles calculations with a hybrid functional, we study the electronic structure of wurtzite BGaN alloys. Strong bandgap bowing is observed, with a concentration-dependent bowing parameter. Due to the strong bandgap bowing, the fundamental bandgap in strain-free alloys is effectively unchanged for the lowest B concentrations. A crossover from a direct to an indirect bandgap occurs for B concentrations greater than 50%.
- Publication Date:
- Research Org.:
- Univ. of California, Santa Barbara, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC)
- OSTI Identifier:
- 1611497
- Alternate Identifier(s):
- OSTI ID: 1560705
- Grant/Contract Number:
- SC0010689
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Applied Physics
- Additional Journal Information:
- Journal Volume: 126; Journal Issue: 9; Journal ID: ISSN 0021-8979
- Publisher:
- American Institute of Physics (AIP)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; Physics; Electronic bandstructure; Atomic structure; Hybrid density; functional calculations; Optoelectronic devices; Crystal lattices; Crystal structure; Density functional theory; First-principle calculations; Electronic structure
Citation Formats
Turiansky, Mark E., Shen, Jimmy-Xuan, Wickramaratne, Darshana, and Van de Walle, Chris G. First-principles study of bandgap bowing in BGaN alloys. United States: N. p., 2019.
Web. doi:10.1063/1.5111414.
Turiansky, Mark E., Shen, Jimmy-Xuan, Wickramaratne, Darshana, & Van de Walle, Chris G. First-principles study of bandgap bowing in BGaN alloys. United States. https://doi.org/10.1063/1.5111414
Turiansky, Mark E., Shen, Jimmy-Xuan, Wickramaratne, Darshana, and Van de Walle, Chris G. Sat .
"First-principles study of bandgap bowing in BGaN alloys". United States. https://doi.org/10.1063/1.5111414. https://www.osti.gov/servlets/purl/1611497.
@article{osti_1611497,
title = {First-principles study of bandgap bowing in BGaN alloys},
author = {Turiansky, Mark E. and Shen, Jimmy-Xuan and Wickramaratne, Darshana and Van de Walle, Chris G.},
abstractNote = {III-nitride alloys continue to drive advances in electronic and optoelectronic devices. Recently, boron-containing nitride alloys have been explored with the goal of expanding the range of applications. Using first-principles calculations with a hybrid functional, we study the electronic structure of wurtzite BGaN alloys. Strong bandgap bowing is observed, with a concentration-dependent bowing parameter. Due to the strong bandgap bowing, the fundamental bandgap in strain-free alloys is effectively unchanged for the lowest B concentrations. A crossover from a direct to an indirect bandgap occurs for B concentrations greater than 50%.},
doi = {10.1063/1.5111414},
journal = {Journal of Applied Physics},
number = 9,
volume = 126,
place = {United States},
year = {2019},
month = {9}
}
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