Co掺杂亚稳相γ-Bi_2O_3光电性质的第一性原理计算

First-principles Calculations on Electronic and Optical Properties of Metastable γ-Bi_2O_3 Doped with Co

采用基于密度泛函理论(DFT)的第一性原理平面波超软赝势方法研究了Co掺杂前、后亚稳相γ-Bi_2O_3的电子能带结构、电子态密度以及光学性质。计算结果表明,Co掺杂后Bi原子电荷布居数部分增大,部分减小,O原子布居数均下降;同时在禁带中引入杂质能级,使γ-Bi_2O_3的禁带宽度变小;Co掺杂导致对近紫外光吸收增加,对可见光吸收减弱,吸收边蓝移。

The electronic band structure,electronic density of states and optical properties of the metastable γ-Bi_2O_3 before and after Co doping were calculated by the first principle plane wave super soft pseudopotential method based on density functional theory（DFT）. The calculated results showed that the atomic population of Bi partly increased and partially decreased and O atoms decreased. At the same time,the impurity level was introduced into the forbidden band to reduce the band gap of the metastable γ-Bi_2O_3. Co doping led to increased absorption of near-ultraviolet light,decreased absorption of visible light and blue-shifted absorption edge.