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First principle investigation of CrSi2 with doping V

机译：CRSI 2 与掺杂V的第一个原理调查

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The geometrical structure and electronic structure of CrSi2 with doping V were investigated by using first principle based on the plane wave pseudo-potential theory. The calculation of band structure result shows that the band gap decreased from 0.35eV (pure CrSi2) to 0.25eV (V doped). The valence band and conduction band near the Fermi energy is mainly composed of 3d state electron of Cr and 3p state electron of Si for pure CrSi2. After doping V atom, the Fermi energy moved into the valence band, the valence band and conduction band near the Fermi energy is mainly composed of 3d state electron of Cr and impurity atom V, the conductive type changed into p type, improve the electrical conductivity. It shows that doping plays a very important role to change conductivity of materials.
机译：基于平面波伪势理论，研究了具有掺杂V的CRSI 2 的几何结构和电子结构。带结构结果的计算表明，带隙从0.35EV（纯CRSI 2 ）降低至0.25eV（V掺杂）。 Fermi能量附近的价带和导通带主要由Si的CR和3P状态电子的3D状态电子组成，用于纯CRSI 2 。掺杂V原子后，Fermi能量移动到价带中，在FERMI能量附近的价带和导通带主要由CR和杂质Atom v的3D状态电子组成，导电类型变为P型，提高电导率。它表明，掺杂在改变材料的电导率下起着非常重要的作用。

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