| Bi掺杂锐钛矿相TiO2第一性原理计算 |
| First-Principles Calculation of Bi-Doped Anatase TiO2 |
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| 摘要: 采用密度泛函理论(DFT)下的第一性原理平面波超软赝势方法计算了Bi掺杂前后锐钛矿相TiO2的电子结构和光学性质。结果分析发现：掺杂后Ti的电荷布居数下降，O的布居数增加；同时在TiO2禁带中引入了杂质能级，禁带宽度略微变大，但是杂质能级的作用抵消了禁带宽度变大带来的不利影响，使得掺杂后TiO2吸收带边红移并在可见光范围内吸收明显增强。 |
| 关键词: Bi掺杂 电子结构 光学性质 杂质能级 吸收红移 |
| 基金项目: |
| Abstract: The electronic structures and optical properties of pure anatase TiO2 and Bi-doped anatase TiO2 were calculated using the plane-wave ultra-soft pseudo-potential (PWPP) method based on the density functional theory (DFT). The results indicate the populations of Ti atoms decline and those of O atoms increase. The Bi doping introduces impurity energy level into the forbidden band. It was found that the impurity energy level is composed of Bi6s, O2p and Ti3d orbitals. The forbidden band width of the Bi-doped anatase TiO2 increases a little. But the detrimental effect arose from the enlargement of forbidden band is offset by the function of the impurity energy level, which results in a red shift of the absorption edge and a strong absorption ability for the Bi-doped anatase TiO2. |
| Keywords: Bi doping electronic structure optical property impurity energy level absorption red-shift |
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| 吴国浩,郑树凯,吕 霄.Bi掺杂锐钛矿相TiO2第一性原理计算[J].无机化学学报,2013,29(1):9-14. |
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