Density functional theory studies on Cs activation mechanism between GaN (0001) and Al0.25Ga0.75N (0001) surface
作者： Yang Shen , Liang Chen , Yanyan Dong , Shuqin Zhang , Sunan Xu
DOI: 10.1116/1.4930313
关键词:
摘要: In order to study the influence of Al fraction at AlxGa1−xN photocathode, models GaN (0001) and Al0.25Ga0.75N surfaces are built compared. Plane wave with ultrasoft pseudopotential method based on first-principle density functional theory is used calculate compare Cs activation mechanism for surface surface. this work, seven possible adsorption sites chosen while five high-symmetry considered in calculation model Adsorption energy, work function, dipole moment, photocurrent curves obtained. Results show that lowers function benefits get most stable sites. To verify result our calculations, an experiment performed p-type Mg-doped AlGaN substrate grown by metal organic chemical vapor deposition. The overall value of...
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