Open AccessThe theoretical study of Cs/O absorption on Ga0.9375Mg0.0625N (0001) surface: A first principle calculation
Author(s) -
Shuhang Ren,
Jun Ma,
Xiao Fu,
Mingzhu Yang,
Hui Zhao
Publication year - 2020
Publication title -
journal of physics. conference series
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.21
H-Index - 85
eISSN - 1742-6596
pISSN - 1742-6588
DOI - 10.1088/1742-6596/1593/1/012044
Subject(s) - castep , adsorption , atom (system on chip) , photocathode , absorption (acoustics) , density functional theory , work function , chemistry , materials science , atomic physics , analytical chemistry (journal) , computational chemistry , physics , quantum mechanics , electrode , computer science , composite material , embedded system , electron , chromatography
In order to theoretically study the adsorption process of GaN photocathode, the adsorption model on Ga 0.9375 Mg 0.0625 N is established. Then, the adsorption energy, work function, mullikeen charge distribution and density of states on the surface of (2×2) Ga 0.9375 Mg 0.0625 N(0001)calculate are calculated by first principle on CASTEP. By comparing the adsorption energy of Cs on N atom, surface centrality and Mg atom, the result shows that adsorption is the most stable on Mg atom. The Cs/O absorption model on Mg atom is mainly researched, according to analysis the properties of different computing results for different adsorption models, it is found that they are in accordance with the changing trend of the experiment. This provides a theoretical basis for the study of the experiment.