Title of article
Cs adsorption on Ga0.5Al0.5As(0 0 1)β2 (2 × 4) surface: A first-principles research
Author/Authors
Yu، نويسنده , , Xiaohua and Chang، نويسنده , , Benkang and Chen، نويسنده , , Xinlong and Xu، نويسنده , , Yuan and Wang، نويسنده , , Honggang and Wang، نويسنده , , Meishan، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2014
Pages
6
From page
226
To page
231
Abstract
Using plane-wave ultrasoft pseudopotential method based on first-principles density functional theory (DFT), the adsorption of Cs atoms on Ga0.5Al0.5As(0 0 1)β2 (2 × 4) reconstruction surface is investigated. Three adsorption sites: the top dimer site D, the T 2 ′ 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.
Keywords
first-principles , Cs adsorption , density of state , Electron transfer
Journal title
Computational Materials Science
Serial Year
2014
Journal title
Computational Materials Science
Record number
1692413
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