表面缺陷对氧在InN(0001)上吸附的第一原理研究  

The Effects of Surface Defects on Oxygen Adsorption on InN(0001) by First-Principles Calculations

作　　者：赵玉岭[1] 贾英宾[2] 戴宪起[1,2] 

机构地区：[1]郑州师范高等专科学校物理系,郑州450044 [2]河南师范大学物理与信息工程学院,河南新乡453007

出　　处：《河南师范大学学报（自然科学版）》2009年第5期66-68,共3页Journal of Henan Normal University(Natural Science Edition)

基　　金：国家自然科学基金(60476047)

摘　　要：研究了氧在InN(0001)面的吸附结构.结果表明,吸附能随着氧覆盖度的增加而减小,0.25 MLs氧吸附在InN(0001)-(2×2)衬底上的H3位是最稳定的吸附结构.对不同的表面缺陷,氧占据氮位比较稳定.氧的掺入很可能是造成InN的高载流子浓度和带隙变化的重要原因.First-principles calculations are performed to study the various structures of oxygen （O） adsorbed on InN （001） surfaces.It is found that the formation energy of O on InN（0001）decreases with decreasing oxygen coverage.Of all the adsorbate induced surface structures examined .the structure of InN（0001）（2.2）as caused by O adsorption at the H3 sites with 0.25 monolayers coverage is most energetically favorable .Meanwhile .nitrogen （N） vacaney can form spontaneously.Oxygen atoms may also substitute N atoms.or accumulate at the voids inside InN film or simply stay on the surface during growth.The oxygen impurity then acts as a potential source for the n-type conductivity of InN as well as the large energy band gap measured.

关 键 词：氧吸附 第一性原理 INN 形成能 

分 类 号：O472[理学—半导体物理]