Cs adsorption on Ga_0.5Al_0.5As(0 0 1)尾₂ (2 脳 4) surface: A first-principles research

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• 作者：Xiaohua Yu ; Benkang Chang ; Xinlong Chen ; Yuan Xu ; Honggang Wang ; Meishan Wang
• 关键词：First-principles ; Cs adsorption ; Electron transfer ; Density of state
• 刊名：Computational Materials Science
• 出版年：March, 2014
• 年：2014
• 卷：84
• 期：Complete
• 页码：226-231
• 全文大小：1330 K

文摘

Using plane-wave ultrasoft pseudopotential method based on first-principles density functional theory (DFT), the adsorption of Cs atoms on Ga_0.5Al_0.5As(0 0 1)尾₂ (2 脳 4) reconstruction surface is investigated. Three adsorption sites: the top dimer site D, the site (which is near the empty dangling bonds) and T₃ trench site are chosen from eight different sites. The work function, dipole moment, ionicity, band structure and density of state(DOS) of adsorption models with 0.125 ML Cs atoms at these three sites are analyzed and compared. Then properties of adsorption surface with different Cs coverage are analyzed. An activation experiment is performed to verify the calculation results.