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采用基于密度泛函理论框架下的第一性原理平面波超软赝势方法, 建立了N, Sm分别单掺杂以及Sm-N共掺杂的锐钛矿TiO2超胞模型, 对其态密度、能带结构和吸收光谱进行了计算. 结果表明: N单掺杂的锐钛矿TiO2的红移效果最强, 但Sm-N共掺杂锐钛矿TiO2的载流子寿命更长, 且共掺杂形成的体系更加稳定.
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关键词:
- Sm-N共掺锐钛矿TiO2 /
- 电子结构 /
- 吸收光谱 /
- 第一性原理
Based on first principles within density-functional theory, we establish three models of N doped anatase TiO2, Sm doped anatase TiO2 and Sm-N codoped anatase TiO2 by using the plane-wave ultrasoft pseudopotential method. We calculate their densities of states, band structures and absorption spectra. Their results show that although the N doped anatase TiO2 takes the best redshift, the Sm-N codoped anatase TiO2 makes better lifespan of electron and the Sm-N codoped anatase TiO2 is more stable.







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