First principles research on electronic structure of Zn-doped Ga0.5Al0.5As (001) β2 (2×4) surface
作者： Xiaohua Yu , Benkang Chang , Honggang Wang , Meishan Wang
DOI: 10.1016/J.SSC.2014.02.009
关键词: Atomic physics 、 Electronic band structure 、 Pseudopotential 、 Electronic structure 、 Work function 、 Density of states 、 Chemistry 、 Atom 、 Density functional theory 、 Crystallography 、 Doping
摘要: Abstract Using the plane-wave ultrasoft pseudopotential method based on first-principles density functional theory (DFT), geometric and electronic structures of Zn doped Ga 0.5 Al As (001) β 2 (2×4) reconstruction surface are researched. Twelve sites at different atomic layers chosen; influence atom structure, formation energy, ionicity, band states (DOS) work function is Geometric structure change caused by replacing to more obvious than Zn. The models formed stable that Doping beneficial for photoemission.
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