作者: Lei Liu , Yu Diao , Sihao Xia
DOI: 10.1016/J.JCIS.2020.03.100
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摘要: The influence of CO, CO2, H2O, H2 and CH4 adsorption on the stability electronic properties negative electron affinity (NEA) GaAs nanowire surfaces activated by Cs/O Cs/NF3 are systematically investigated via first-principles. calculations indicated that nanowires with 3Cs/O more susceptible to surface contamination. After residual gas molecule adsorption, exhibit direct bandgap character, while 3Cs/NF3 inversely indirect bandgap. In addition, results in a notable increase band gap, work function surfaces. incoporation molecules also induces new electric dipole [Cs-gas] direction from Cs molecule. From perspective theoretical calculation, it is predicted through has stronger compared aspect exposure.