中文摘要：

利用基于密度泛函理论的第一性原理计算了硫对InN（0001）面氧吸附及硫钝化对InN（0001）面性能的影响.结果表明：硫原子介入后,氧原子在InN（0001）面的吸附能与氧原子单独在InN（0001）面的吸附能相比,各个高对称位的吸附能降低,说明硫原子没有氧原子容易在表面成键;在硫钝化过程中,SInS结构最稳定.

英文摘要：

Fist-principles calculations based on density functional theory were carried to study the effects of oxygen adsorbtion and sulfur passivated InN（0001）.We found that after sulfur interposition the adsorption energies of oxygen adsorption on INN（0001） surface symmetry place structures are lower compared by onlr oxygen,sulfur atoms are not easier iorm strong chemical bond with hanging bond of surface than oxygen atoms.During sultur passivation process, the structure of SInS is most stable.