摘要
文章采用第一性原理方法计算了V掺杂Ca_2Si几何结构和能带结构。计算结果表明,V掺杂后晶胞体积、总能量减小。能带结构上,V置换CaⅠ的带隙变宽为0.42eV,V置换CaⅡ的带隙变窄为0.17eV,费米能级都进入导带,导电类型为n型。
In this paper, the geometric structure and band structure of V-doped Ca_2Si are calculated by First Principle method.The results show that the cell volume and total energy decrease after V doping. In the energy band structure, the band gap of Vreplaced Ca Ⅰ is 0.42 eV, the band gap of V-replaced Ca Ⅱ is 0.17 eV, the Fermi level enters the conduction band, and the conduction type is n-type.
引文
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