Geometric and electronic structure of Cs adsorbed Ga0.5Al0.5As (001) and (011) surfaces: a first principles research

被引：0
作者：
X. H. Yu
B. K. Chang
H. G. Wang
M. S. Wang
机构：
[1] Nanjing University of Science and Technology,School of Electronic and Optical Engineering
[2] Ludong University,School of Information and Electrical Engineering
来源：
Journal of Materials Science: Materials in Electronics | 2014年 / 25卷
关键词：
Adsorption Energy; Valence Band Maximum; Conduction Band Minimum; Bond Population; Negative Electron Affinity;
D O I：
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中图分类号：
学科分类号：
摘要：
Using plane-wave ultrasoft pseudopotential method based on first-principles density functional theory, the adsorption of Cs atom on Ga0.5Al0.5As (001) and (011) surfaces is investigated. The adsorption energy, geometric structure, E-Mulliken bond population, charge-transfer index, work function, dipole moments, band structure and density of state of Cs/(001) and Cs/(011) systems are calculated, the stability, ionicity and electronic structure of Cs/(001) and Cs/(011) systems are compared. Result shows that (001) is more benefital for photoelectric activation and photoemission than (011).
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页码：2595 / 2600
页数：5
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