氧化铟001表面的氯原子吸附研究

Study on the Adsorption of Chlorine Atoms on Indium Oxide Surface

基于密度泛函理论,用第一性原理计算研究了氯原子在氧化铟半导体表面的吸附作用.结果表明,经过氯原子吸附后的氧化铟表面功函数随着氯原子覆盖度的增大而线性地增大.电子局域态密度及电荷转移分析发现,氯原子吸附能够饱和氧化铟表面悬挂键,使得表面铟原子的电荷转移到氯原子上,在氧化铟表面形成一层电偶极子.表面电偶极子的形成导致氯吸附的氧化铟表面势能被抬高,从而提高了其表面功函数.

The adsorption of chlorine atoms on indium oxide surface has been investigated by first-principle calculations based on the density functional theory. The result showed that a linear increasing of work function of indium oxide with the surface coverage of Cl has been obtained. A dipole layer formed on the surface was confirmed through partial density of state and charge transfer analysis. It is the surface dipole that increases the surface potential energy and hence does the work function of the surface.