Cs and Cs/O adsorption mechanism on GaN nanowires photocathode

被引:0
|
作者
Sihao Xia
Lei Liu
Yu Diao
Yike Kong
机构
[1] Nanjing University of Science and Technology,Department of Optoelectronic Technology, School of Electronic and Optical Engineering
来源
Journal of Materials Science | 2017年 / 52卷
关键词
Work Function; Adsorption Energy; Conduction Band Minimum; Orbital Hybridization; Nanowire Surface;
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中图分类号
学科分类号
摘要
We have investigated the stability and electronic properties of GaN nanowires photocathode based on first-principle calculations. The most stable adsorption configuration of Cs adatoms on the (001) surface of [001]-oriented GaN nanowires changes accordingly as Cs coverage increases. The work function of Cs-only-covered surface falls off with increasing Cs coverage. For the nanowire surface covered with either excessive or minor Cs coverage, the work function surprisingly increases slightly after O activation; however, for Cs coverage of 0.5 (monolayer) ML and 0.75 ML, O activation process still works for the nanowires photocathode. A downward band bending region is formed after Cs adsorption and will further bend downward after O adsorption only for models with Cs coverage of 0.5 ML and 0.75 ML. The optimized atomic ratio of Cs/O is 3:1. The diversification of the band structures is mainly attributed to the orbital hybridization between Cs-5 s, Cs-5p, O-2p states and Ga-4 s, N-2p states.
引用
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页码:5661 / 5671
页数:10
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