N,F和S掺杂对TiO_2电子结构与光学性质的影响 |
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引用本文: | 吕兵,令狐荣锋,宋晓书,李应发.N,F和S掺杂对TiO_2电子结构与光学性质的影响[J].贵州师范大学学报(自然科学版),2012(4):82-86. |
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作者姓名: | 吕兵 令狐荣锋 宋晓书 李应发 |
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作者单位: | 贵州师范大学物理与电子科学学院;贵州师范学院物理与电子科学学院; |
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摘 要: | 基于第一性原理的计算方法研究了掺杂N,F,S的锐钛矿相TiO2的晶体结构、电子结构及光学性质。计算结果表明掺杂后晶格发生了变化,同时导带位置下移导致了TiO2的禁带宽度变小。S掺杂使TiO2在紫外光区和可见光区有更强的光吸收特性。
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关 键 词: | TiO2 掺杂 光催化性能 |
The effects of N,F and S doping on electronic structures and optical Properties of TiO_2 |
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Abstract: | The crystal structure,electronic structure and optical properties were investigated for N,F and S-doped anatase TiO2 based on first-principles.The results show that the doped crystal structure changes,and band gap narrowed due to the location of conduction band downward shifting.S-doped TiO2 shows stronger absorption properties in the UV and visible-light region. |
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Keywords: | TiO2 doping photocatalysis |
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