Parameter-Free Calculation for the Optical Bandgap Energies of InGaAlN
Matsuoka T. Kawazoe Y. Inerbaev T.M.
March 2025John Wiley and Sons Inc
Physica Status Solidi (B): Basic Research
2025#262Issue 3
The accurate prediction of bandgap energy Eg is crucial for the future development of semiconductors. Ab initio simulation studies have been undertaken to unravel the intricacies of compound semiconductors. However, traditional density functional theory estimates Eg to be mostly 30–50% smaller than experimental values. To reconcile these disparities, fitting parameters such as U have been employed, albeit at the expense of violating the virial theorems essential conditions. In our pursuit of a more accurate approach, utilizing a computational method that adheres to virials theorem without resorting to fitting parameters is proposed. Employing the self-consistent Green-function vertex (GW) approximation calculation, standard phenomenological results are built upon as an initial condition. This novel methodology successfully resolves the long-standing issue surrounding Eg of InN, a nitride semiconductor InGaAlN known for blue light-emitting diodes. The numerical results from our calculations demonstrate a remarkable alignment with experimental values across the entire InxGa1−xN range, with an impressive accuracy of 0.1 eV. This innovative method holds promise for application to various semiconductors, serving as a potent tool for predicting new semiconductors with small Eg. This calculation method is also applied to Eg of In1−xAlxN and Ga1−xAlxN.
bandgap energies , Green-function vertex approximation , InGaAlN , nitride semiconductors , theories
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New Industry Creation Hatchery Center, Tohoku University, 6-6-10, Aoba, Aramaki, Aoba-ku, Miyagi, Sendai-shi, 980-8579, Japan
SRM Institute of Science and Technology, SRM Nagar, Kattankulathur, Kancheepuram District, Tamil Nadu, Chennai, 603203, India
Suranaree University of Technology, 111 University Avenue, Muang, Nakhon Ratchasima, 30000, Thailand
Vernadsky Institute of Geochemistry and Analytical Chemistry, Russian Academy of Science, Moscow, 119991, Russian Federation
L.N. Gumilyov Eurasian National University, Satpayev 2, Astana, 010008, Kazakhstan
New Industry Creation Hatchery Center
SRM Institute of Science and Technology
Suranaree University of Technology
Vernadsky Institute of Geochemistry and Analytical Chemistry
L.N. Gumilyov Eurasian National University
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