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中文摘要：
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，0．25MLs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．氧的掺人很可能是造成InN的高载流子浓度和带隙变化的重要原因．
英文摘要：
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.
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