ZnO(0001)表面吸附B的电子结构和光学性质研究

采用基于密度泛函理论的总体能量平面波超软赝势方法,结合广义梯度近似,对清洁ZnO(0001)表面及B/ZnO(0001)吸附体系进行了几何结构优化,计算了B/ZnO(0001)吸附体系的吸附能、能带结构、电子态密度和光学性质.计算结果表明:B在ZnO(0001)表面最稳定的吸附位置是T₄位.吸附后B/ZnO(0001)吸附体系表面带隙有所减小,表面态的组成发生变化,n型导电特性有一定程度的减弱,同时,对紫外光的吸收能力显著增强. 关键词： ZnO(0001)表面 B吸附 电子结构 光学性质

Electronic structure and optical property of Boron adsorption on wurtzite ZnO(0001) surface

The geometrical structure of clean ZnO(0001) surface and B/ZnO(0001) adsorption system are optimized by using the ultra-soft pseudopotential method of total-energy plane wave based on the density functional theory. Adsorption energy, band structure, density of states and optical properties are calculated and discussed in detail. The results reveal that the T₄ site is the most stable adsorption site of ZnO(0001) surface. After a B atom is adsorbed on T₄ site, the surface band gap narrows down and the surface state changes a lot, the n-type conduction characteristic is weakened. As for the optical properties, we can find that the absorbing ability of ZnO(0001) surface to ultraviolet light is obviously enhanced after the B atom has been adsorbed on the T₄ site of ZnO(0001) surface.