Che-Wun Hong1,2, Chia-Yun Tsai1
CMES-Computer Modeling in Engineering & Sciences, Vol.67, No.2, pp. 79-94, 2010, DOI:10.3970/cmes.2010.067.079
Abstract This paper describes the quantum mechanical simulation on the photonic properties of group-III nitride clusters, whose bulk types are common materials for light emitting diodes (LEDs). In order to emit different colors of light using the same semiconductor materials, it is possible to vary the band gap by controlling the quantum dot sizes or doping a third atom theoretically. Density functional theory (DFT) calculations are performed to analyze a set of binary (GaN)n (3≤n≤32) and ternary InxGa1-xN (0≤x≤0.375) clusters to study their photonic characteristics. The ground state structures are optimized to calculate the binding energies using the time-independent DFT. Then… More >
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