ZnO(0001)表面吸附B的电子结构和光学性质研究

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

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.

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.