搜索

x
中国物理学会期刊

Sm-N共掺杂对锐钛矿相TiO2的电子结构和吸收光谱影响的第一性原理研究

CSTR: 32037.14.aps.61.167103

First-principles study on the electronic structures and absorption spectra of Sm-N codoped anatase TiO2

CSTR: 32037.14.aps.61.167103
PDF
导出引用
  • 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.

     

    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.

     

    目录

    /

    返回文章
    返回