S钝化GaAs(100)表面的电子特性  

Electronic Structure of Sulfur Passivation GaAs(100) Surface

作　　者：马丽[1] 危书义[1] 汪建广[1] 

机构地区：[1]河南师范大学物理与信息工程学院,河南新乡453002

出　　处：《原子核物理评论》2002年第z1期102-105,共4页Nuclear Physics Review

基　　金：河南省自然科学基金资助项目 ( 0 1110 510 0 0 )~~

摘　　要：用TB LMTO方法研究单层的S原子在理想的GaAs(1 0 0 )表面的化学吸附 ,对GaAs(1 0 0 )表面是Ga 和As 中断两种情况分别进行考虑 .计算了S原子在不同位置的吸附能、吸附体系与清洁的GaAs(1 0 0 )表面的层投影态密度 ,以及电子转移情况 .结果表明 ,两种情况下S原子都是桥位吸附最稳定 ,S Ga相互作用比S As稍强 ,S钝化GaAs(1 0 0 )The adsorption of one monolayer S atoms on an ideal GaAs(10 0) surface is studied by using the self-consistent tight-binding linear muffin- tin orbital method. The S atoms chemisorption on Ga-terminated and As-terminat ed surface are considered respectively. Adsorption energies of a S atom on diffe rent sites are calculated. The layer projected density of states for S atoms cov ered GaAs(100) surface is studied and compared with that of the clean surface. T he charge transfer is investigated. It is found that S atoms adsorb on the bridg e site on both GaAs surfaces, and S-Ga interaction is a little stronger than S -As interaction, so the effect of S passivation GaAs(100) surface is using obvi ous.

关 键 词：化学吸附 钝化 超级原胞 相互作用 

分 类 号：O469[理学—凝聚态物理]