InSb（110）表面S，O原子吸附的第一性原理研究

摘要

基于第一性原理方法，采用广义梯度近似的交换关联势，对InSb材料(110)表面的硫吸附和氧吸附之后体系性质的差异进行了分析。讨论了两种吸附下的键长、键角、能带结构和态密度的变化，从理论上论证了硫吸附比氧吸附对InSb红外探测器表面态的钝化有优越性，有利于工艺上在钝化时的选择。%In this paper, we analyze the difference between oxygen and sulfur adsorption on the InSb (110) surface by using the first-principles energy calculations. The merits of sulfur adsorption are demonstrated theoretically. Thus the reason why the sulfur passiva-tion that is necessary in technology can be well explained.