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

被引：2
|
作者：
Li, Yiting [1 ]
Shen, Yang [1 ,2 ,3 ]
Fang, Qianglong [1 ]
Yang, Xiaodong [4 ,5 ]
Zhang, Shuqin [1 ]
Liu, Songmin [5 ]
Chen, Liang [1 ]
Xu, Shiqing [1 ]
机构：
[1] China Jiliang Univ, Inst Optoelect Technol, Hangzhou 310018, Peoples R China
[2] Zhejiang Univ, Sch Mat Sci & Engn, Zhejiang 310027, Peoples R China
[3] Hengdian Grp Tospo Lighting Co Ltd, Dongyang 310007, Peoples R China
[4] Shihezi Univ, Key Lab Ecophys, Xinjiang 832003, Peoples R China
[5] Nanjing Univ, Sch Elect Sci & Engn, Nanjing 210093, Peoples R China
来源：
CHEMICAL PHYSICS LETTERS | 2022年 / 797卷
基金：
中国国家自然科学基金;
关键词：
Al0.5Ga0.5N nanowire; First-principles calculation; Band gap; Optical properties; GALLIUM NITRIDE; NANOMATERIALS; PERFORMANCE; STABILITY; GROWTH;
D O I：
10.1016/j.cplett.2022.139597
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Based on first-principles calculation, we investigated the photoelectric properties of Al0.5Ga0.5N nanowire with different diameters (3.7 angstrom, 7.5 angstrom, 9.3 angstrom). As calculated, Al0.5Ga0.5N nanostructure with 9.3 angstrom is the most stable (E-form = -2.43 eV) and has the smallest work function (phi = 6.20 eV). With the increase of diameter, the band gap (E-g) gradually decreases (from 6.569 eV to 5.427 eV). Meanwhile, the surface work function decreases linearly, indicating that photons are more easier to escape. What's more, the peak values of the basic optical properties all increase and move toward the higher-energy direction.
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页数：8
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