鞠躬
材料科学
宽禁带半导体
带隙
密度泛函理论
混合功能
光电子学
航程(航空)
氮化镓
电子能带结构
凝聚态物理
纳米技术
计算化学
物理
化学
复合材料
哲学
图层(电子)
神学
作者
Ronaldo Rodrigues Pelá,C. Caetano,Marcelo Marques,Leonardo L. G. Ferreira,J. Furthmüller,L. K. Teles
摘要
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.
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