Impact of gas adsorption on the stability and electronic properties of negative electron affinity GaAs nanowire photocathodes.,Journal of Colloid and Interface Science

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Impact of gas adsorption on the stability and electronic properties of negative electron affinity GaAs nanowire photocathodes.
Journal of Colloid and Interface Science ( IF 9.4 ) Pub Date : 2020-03-29 , DOI: 10.1016/j.jcis.2020.03.100
Lei Liu ₁ , Yu Diao ₁ , Sihao Xia ₁

Affiliation

The influence of CO, CO2, H2O, H2 and CH4 adsorption on the stability and electronic properties of negative electron affinity (NEA) GaAs nanowire surfaces activated by Cs/O and Cs/NF3 are systematically investigated via first-principles. The calculations indicated that GaAs nanowires activated with 3Cs/O are more susceptible to the surface contamination. After residual gas molecule adsorption, 3Cs/O activated surfaces exhibit direct bandgap character, while 3Cs/NF3 activated surfaces are inversely indirect bandgap. In addition, residual gas adsorption results in a notable increase of band gap, work function and electron affinity of GaAs nanowire surfaces. The incoporation of residual gas molecules also induces a new electric dipole [Cs-gas] with a direction from Cs to gas molecule. From the perspective of theoretical calculation, it is predicted that GaAs nanowires activated through Cs/NF3 has a stronger stability compared with Cs/O in the aspect of gas exposure.

中文翻译：

气体吸附对负电子亲和性GaAs纳米线光电阴极的稳定性和电子性能的影响。

通过第一性原理系统地研究了CO，CO2，H2O，H2和CH4吸附对Cs / O和Cs / NF3活化的负电子亲和性（NEA）GaAs纳米线表面的稳定性和电子性能的影响。计算表明，被3Cs / O激活的GaAs纳米线更易受到表面污染的影响。残留气体分子吸附后，3Cs / O活化的表面表现出直接的带隙特性，而3Cs / NF3活化的表面则成反比的间接带隙。另外，残余气体吸附导致GaAs纳米线表面的带隙，功函数和电子亲和力显着增加。残留气体分子的结合也诱导了新的电偶极子[Cs-gas]，其方向从Cs到气体分子。从理论计算的角度来看，

更新日期：2020-03-31

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