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Accurate band gaps of AlGaN, InGaN, and AlInN alloys calculations based on LDA-1/2 approach

2011; American Institute of Physics; Volume: 98; Issue: 15 Linguagem: Inglês

10.1063/1.3576570

1520-8842

Ronaldo Rodrigues Pelá, C. Caetano, Marcelo Marques, Leonardo L. G. Ferreira, J. Furthmüller, L. K. Teles,

Ga2O3 and related materials

We present parameter-free calculations of electronic properties of InGaN, InAlN, and AlGaN alloys. The calculations are based on a generalized quasichemical approach, to account for disorder and composition effects, and first-principles calculations within the density functional theory with the LDA-1/2 approach, to accurately determine the band gaps. We provide precise results for AlGaN, InGaN, and AlInN band gaps for the entire range of compositions, and their respective bowing parameters.