In this paper, electronic and optical properties of GaN/InN core/shell nanowires (CSNWs) have been theoretically investigated through the first principles calculations. The binding energy of In and N atoms on surface of six crystal planes along the [Formula: see text]-axis of GaN nanowires are all negative, which indicate that In and N atoms can be effectively deposited on the surface of GaN nanowires and preparing GaN/InN CSNWs is feasible theoretically. Calculation results of electronic properties indicate that the core/shell ratio and diameter of GaN/InN CSNWs have significant effect on the band structure, bandgap can be effectively adjusted when keeping the number of GaN layers unchanged and changing the number of InN layers. Moreover, with the increase in the number of InN layers, the absorption spectrum of GaN/InN CSNW has significant redshift and few weak absorption peaks appear in the visible light region.

中文翻译：

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调控 GaN/InN 核/壳纳米线的电子和光学特性：第一性原理研究

在本文中，通过第一性原理计算从理论上研究了 GaN/InN 核/壳纳米线 (CSNW) 的电子和光学性质。GaN纳米线沿[式：见正文]轴的六个晶面表面的In和N原子的结合能均为负值，说明In和N原子可以有效地沉积在GaN纳米线表面并制备GaN/InN CSNWs 理论上是可行的。电子特性计算结果表明，GaN/InN CSNWs的核壳比和直径对能带结构有显着影响，在保持GaN层数不变和改变InN层数的情况下可以有效调节带隙。此外，随着 InN 层数的增加，