Computational insights into structural, electronic and optical properties of Al0.5Ga0.5N nanowire with different diameters

Yiting Li,Yang Shen,Qianglong Fang,Xiaodong Yang,Shuqin Zhang,Songmin Liu,Liang Chen,Shiqing Xu

Chemical Physics Letters（2022）

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摘要

•Al0.5Ga0.5N nanowire at 9.3 Å is the most stable structure and has the smallest work function.•With the increase of nanowire diameter, CBM moves to the lower energy direction, which results in a weak electron locality.•Al0.5Ga0.5N nanowire at 9.3 Å has excellent optical properties, such as low reflectivity and low energy loss.

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关键词

Al0.5Ga0.5N nanowire,First-principles calculation,Band gap,Optical properties

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