物理学报2012，Vol.61Issue(5)：378-384,7.
Cs/GaN（0001）吸附体系电子结构和光学性质研究
Electronic structure and optical properties of Cs/GaN（0001） adsorption system
摘要
Abstract
We employ first-principles to calculate the adsorption energy, the band structure, the density of states, the charge populations, the work function and the optical properties of 1/4ML Cs adsorption on （2 × 2） GaN（0001） surface using the density-functional theory within a plane-wave ultrasoft pseudopotential scheme. The results show that the most stable position of Cs adatom on GaN（0001） surface is at the bridge site of N atoms for 1/4 coverage. The surface of GaN（0001） shows still metallic character after adsorption. Cs adatom affects mainly Ga atoms at surface. The transfer of Cs6s state electrons to Ga atoms at outmost layer leads to the decrease of work function. By analysis of optical properties, we can see imaginary part of dielectric function, absorption spectrum and reflected spectrum shift toward low energy after Cs adsorption.关键词
第一性原理/Cs/GaN（0001）吸附体系/吸附能/电子结构Key words
first-principles/Cs/GaN（O001） adsorption system/adsorption energy/electronic structure分类
数理科学引用本文复制引用
杜玉杰,常本康,王晓晖,张俊举,李飙,付小倩..Cs/GaN（0001）吸附体系电子结构和光学性质研究[J].物理学报,2012,61(5):378-384,7.基金项目
国家自然科学基金（批准号：60871012）、山东省自然科学基金（批准号：ZR2010FL018）、山东省科学技术发展计划（批准号：2010GWZ20101）和山东省高校科研发展计划（批准号：J10LG74）资助的课题. （）
