摘要
应用Ｇｒｅｅｎ函数方法，计算氢在一组Ⅲ－Ⅴ族化合物的化学吸附能（ΔＥ）和衬底向吸附原子的电荷转移（Δｑ）。结果标明，ΔＥ与半导体的禁带宽度和表面指数密切相关。
A self consistent Green function calculation of the atomic charge transfer( Δq ) and the chemisorption energy( ΔE ) is performed for hydrogen on Ⅲ-Ⅴ compound substrates, which are modeled by semi infinte alternation s- and p- orbital chains. ΔE is found to depend on the widths of the energy gap and valence band, and the crystal plane, and the kind of the terminating atom ( s- like or p- like) of the chain. For all the substrates considered, larger ΔE are associated with narrower energy gap, and |ΔE (100) |<|ΔE (111) |,|ΔE (s) |>|ΔE (p) |.
出处
《原子与分子物理学报》
CAS
CSCD
北大核心
1999年第3期409-412,共4页
Journal of Atomic and Molecular Physics
基金
河南省自然科学基金
关键词
化学吸附能
能带
衬底
氢原子
半导体
chemisorption energy
energy gap
substrate
green's function
