论文标题
$ \ rm mgo_ {1-x} s_ {x} $合金的自然带对齐
Natural band alignment of $\rm MgO_{1-x}S_{x}$ alloys
论文作者
论文摘要
我们已经计算出$ \ rm mgo_ {1-x} s_ {x} $合金的$ \ rm mgo_ {1-x} $合金计算的形成焓，带隙和自然带对齐。计算出的编队焓表明，$ \ rm mgo_ {1-x} s_ {x} $合金表现出较大的混杂性，并且当S含量低于18％或超过87％时，发现了一个可稳定的区域。 $ \ rm mgo _ {1-x} s_ {x} $合金显示大弓形参数（b $ \ simeq $ 13 ev）的s掺入效果。 $ \ rm mgo_ {1-x} s_ {x} $合金通过使用两种不同方法对s内容的频段阵容的依赖性，价值频段最大值（VBM）的能量位置的变化大于传导带最小值的能量位置。根据计算出的VBM位置，我们预测$ \ rm mgo_ {1-x} s_ {x} $，s内容10％至18％可以是通过高电子亲和力材料进行表面电荷传输掺杂。目前的工作提供了设计P型氧气硫化物材料的示例。
We have calculated formation enthalpies, band gaps, and natural band alignment for $\rm MgO_{1-x}S_{x}$ alloys by first principles calculation based on density functional theory. The calculated formation enthalpies show that the $\rm MgO_{1-x}S_{x}$ alloys exhibit a large miscibilitygap, and a metastable region was found to occur when the S content was below 18% or over 87%. Effect of S incorporation for band gaps of $\rm MgO_{1-x}S_{x}$ alloys shows large bowing parameter (b $ \simeq $ 13 eV) induced. The dependence of the band lineup of $\rm MgO_{1-x}S_{x}$ alloys on the S content by using two different methods, and the change in the energy position of valence band maximum (VBM) was larger than that of conduction band minimum. Based on the calculated VBM positions, we predicted that $\rm MgO_{1-x}S_{x}$ with S content 10 to 18% can be surface charge transfer doping by high electron affinity materials. The present work provides an example to design for p-type oxysulfide materials.
