Adsorption mechanism of Pt, Ag, Al, Au on GaAs nanowire surfaces from first-principles.
作者： Yu Diao , Lei Liu , Sihao Xia
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摘要: The electronic and optical properties of metal (M) atoms adsorbed GaAs nanowires are systemically investigated utilizing first-principles calculations based on density functional theory. Different materials (M = Pt, Ag, Al Au) different coverages (1M, 2M, 3M 4M) considered to construct surface adsorption models. show that all metal-adsorbed nanowire surfaces stable, the difficulty atom follows rule Ag > Au > Al > Pt. In addition, layer distance variation after mainly take place near outmost region. 1M coverage case, work function is reduced by Pt, adsorption, while increased Au adsorption. Specially, Pt- Al-adsorbed direct band gap semiconductors, but Ag- Au-adsorbed indirect gap. metals via chemisorption. Moreover, can enlarger absorption coefficient nanowires, which gradually enhanced with increasing atoms.
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