碱土金属掺杂ZnO电子结构的理论研究

Theoretical study of wurtzite ZnO electronic structure by doping with alkaline earth element

采用第一性原理的超软赝势方法,对碱土金属掺杂纤锌矿ZnO以及未掺杂ZnO的电子结构进行了详细的计算。计算结果表明,随着原子序数的增加,能带带隙逐渐变小,但仍大于未掺杂的带隙(除镭外),这一现象显示了碱土金属比Zn的金属性强而导致O离子的电子密度分布向碱土离子的方向偏移的程度比原来为Zn离子时更大。

The electronic structure of pure and an alkaline earth atom doped wurtzite ZnO has been investigated by using first-principles ultrasoft pseudopotential method. The calculation indicates that the band gap of ZnO narrowing with atomic number increasing, but still larger than the band gap undoped （except Ra）, which shows the metallicity of alkaline earth stronger than the Zn＇s and that causes the level of electrons density distribution of oxygen towards the alkaline earth to become larger than it was Zn before.