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A first-principles theoretical study of the electronic and optical properties of twisted bilayer GaN structures

Xiang Cai, Shuo Deng, Lijie Li Orcid Logo, Ling Hao

Journal of Computational Electronics

Swansea University Authors: Xiang Cai, Lijie Li Orcid Logo

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DOI (Published version): 10.1007/s10825-020-01512-7

Abstract

Gallium nitride (GaN) is a well-investigated material that is applied in many advanced power electronic and optoelectronic devices due to its wide bandgap. However, derivatives of its monolayer form, such as bilayer structures, have rarely been reported. We study herein the electronic and optical pr...

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Published in: Journal of Computational Electronics
ISSN: 1569-8025 1572-8137
Published: Springer Science and Business Media LLC 2020
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URI: https://cronfa.swan.ac.uk/Record/cronfa54288
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first_indexed 2020-05-20T13:08:10Z
last_indexed 2020-06-18T19:09:30Z
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spelling 2020-06-18T18:25:03.0492987 v2 54288 2020-05-20 A first-principles theoretical study of the electronic and optical properties of twisted bilayer GaN structures 4184d51e601ba9f10d2df77844dac031 Xiang Cai Xiang Cai true false ed2c658b77679a28e4c1dcf95af06bd6 0000-0003-4630-7692 Lijie Li Lijie Li true false 2020-05-20 FGSEN Gallium nitride (GaN) is a well-investigated material that is applied in many advanced power electronic and optoelectronic devices due to its wide bandgap. However, derivatives of its monolayer form, such as bilayer structures, have rarely been reported. We study herein the electronic and optical properties of GaN bilayer structures that are rotated in the plane at several optimized angles by using the density functional theory method. To maintain the structural stability and use a small cell size, the twisting angles of the GaN bilayer structures are optimized to be 27.8°, 38.2°, and 46.8° using the crystal matching theory. The band-structure analysis reveals that the bandgap is wider for the twisted structures compared with the nontwisted case. The simulation results provide the absorption coefficient, extinction coefficient, reflectivity, and refractive index at these angles. The spectra of all these optical properties match with the bandgap values. The simulated refractive index of the bilayer structures at all the twisting angles including 0° is smaller than that of bulk GaN, indicating a reduced scattering loss for optoelectronics applications. Considering the results of this analysis, the possible applications may include low-loss integrated electronic and optical devices and systems. Journal Article Journal of Computational Electronics Springer Science and Business Media LLC 1569-8025 1572-8137 GaN bilayer; Twisting efect; Optical properties 11 5 2020 2020-05-11 10.1007/s10825-020-01512-7 COLLEGE NANME Science and Engineering - Faculty COLLEGE CODE FGSEN Swansea University 2020-06-18T18:25:03.0492987 2020-05-20T10:39:30.3168030 Xiang Cai 1 Shuo Deng 2 Lijie Li 0000-0003-4630-7692 3 Ling Hao 4 54288__17303__f4c68950f85a4436ade32681c1b6e2eb.pdf 54288.pdf 2020-05-20T10:41:12.6541504 Output 1697099 application/pdf Version of Record true Released under the terms of a Creative Commons Attribution 4.0 International License (CC-BY). true English http://creativecommons.org/licenses/by/4.0/
title A first-principles theoretical study of the electronic and optical properties of twisted bilayer GaN structures
spellingShingle A first-principles theoretical study of the electronic and optical properties of twisted bilayer GaN structures
Xiang Cai
Lijie Li
title_short A first-principles theoretical study of the electronic and optical properties of twisted bilayer GaN structures
title_full A first-principles theoretical study of the electronic and optical properties of twisted bilayer GaN structures
title_fullStr A first-principles theoretical study of the electronic and optical properties of twisted bilayer GaN structures
title_full_unstemmed A first-principles theoretical study of the electronic and optical properties of twisted bilayer GaN structures
title_sort A first-principles theoretical study of the electronic and optical properties of twisted bilayer GaN structures
author_id_str_mv 4184d51e601ba9f10d2df77844dac031
ed2c658b77679a28e4c1dcf95af06bd6
author_id_fullname_str_mv 4184d51e601ba9f10d2df77844dac031_***_Xiang Cai
ed2c658b77679a28e4c1dcf95af06bd6_***_Lijie Li
author Xiang Cai
Lijie Li
author2 Xiang Cai
Shuo Deng
Lijie Li
Ling Hao
format Journal article
container_title Journal of Computational Electronics
publishDate 2020
institution Swansea University
issn 1569-8025
1572-8137
doi_str_mv 10.1007/s10825-020-01512-7
publisher Springer Science and Business Media LLC
document_store_str 1
active_str 0
description Gallium nitride (GaN) is a well-investigated material that is applied in many advanced power electronic and optoelectronic devices due to its wide bandgap. However, derivatives of its monolayer form, such as bilayer structures, have rarely been reported. We study herein the electronic and optical properties of GaN bilayer structures that are rotated in the plane at several optimized angles by using the density functional theory method. To maintain the structural stability and use a small cell size, the twisting angles of the GaN bilayer structures are optimized to be 27.8°, 38.2°, and 46.8° using the crystal matching theory. The band-structure analysis reveals that the bandgap is wider for the twisted structures compared with the nontwisted case. The simulation results provide the absorption coefficient, extinction coefficient, reflectivity, and refractive index at these angles. The spectra of all these optical properties match with the bandgap values. The simulated refractive index of the bilayer structures at all the twisting angles including 0° is smaller than that of bulk GaN, indicating a reduced scattering loss for optoelectronics applications. Considering the results of this analysis, the possible applications may include low-loss integrated electronic and optical devices and systems.
published_date 2020-05-11T04:07:44Z
_version_ 1763753553238687744
score 11.037603

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