TY - JOUR
T1 - Optical excitations of graphene-like materials
T2 - group III-nitrides
AU - Han, Nguyen Thi
AU - Dien, Vo Khuong
AU - Chang, Tay Rong
AU - Lin, Ming Fa
N1 - Funding Information:
T.-R. C. was supported by the 2030 Cross-Generation Young Scholars Program from the National Science and Technology Council (NSTC) in Taiwan (Program No. MOST111-2628-M-006-003-MY3), National Cheng Kung University (NCKU), Taiwan, and the National Center for Theoretical Sciences, Taiwan. This research was supported, in part, by the Higher Education Sprout Project, Ministry of Education to the Headquarters of University Advancement at NCKU. M.-F. L. was supported by the Hierarchical Green-Energy Materials (Hi-GEM) Research Center, from the Featured Areas Research Center Program within the framework of the Higher Education Sprout Project by the Ministry of Education (MOE) and the Ministry of Science and Technology (MOST 111-2112-M-006-020) in Taiwan.
Publisher Copyright:
© 2023 RSC.
PY - 2023/8/11
Y1 - 2023/8/11
N2 - By using first-principles calculations, we have studied the electronic and optical characteristics of group III-nitrides, such as BN, AlN, GaN, and InN monolayers. The optimized geometry, quasi-particle energy spectra, charge density distributions, band-decomposed charge densities, and Van Hove singularities in density of states are described in the work using physical and chemical pictures and orbital hybridizations found in B-N, Al-N, Ga-N, and In-N chemical bonds. Moreover, the dielectric functions, energy loss functions, absorption coefficients, and reflectance spectra with electron-hole interactions of optical properties are successfully achieved. More importantly, the close relations between electronic and optical properties are successfully demonstrated. The theoretical framework will be useful to research other graphene-like materials.
AB - By using first-principles calculations, we have studied the electronic and optical characteristics of group III-nitrides, such as BN, AlN, GaN, and InN monolayers. The optimized geometry, quasi-particle energy spectra, charge density distributions, band-decomposed charge densities, and Van Hove singularities in density of states are described in the work using physical and chemical pictures and orbital hybridizations found in B-N, Al-N, Ga-N, and In-N chemical bonds. Moreover, the dielectric functions, energy loss functions, absorption coefficients, and reflectance spectra with electron-hole interactions of optical properties are successfully achieved. More importantly, the close relations between electronic and optical properties are successfully demonstrated. The theoretical framework will be useful to research other graphene-like materials.
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U2 - 10.1039/d3na00306j
DO - 10.1039/d3na00306j
M3 - Article
AN - SCOPUS:85170528647
SN - 2516-0230
VL - 5
SP - 5077
EP - 5093
JO - Nanoscale Advances
JF - Nanoscale Advances
IS - 18
ER -