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    ARTICLE

    Computational Quantum Mechanics Simulation on the Photonic Properties of Group-III Nitride Clusters

    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 More >

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