Y、Zr、Nb掺杂ZnS半导体第一性原理计算
First principles calculation on the properties of Y, Zr and Nb doped ZnS

本文采用第一性原理研究了Y, Zr, Nb在Zn位掺杂ZnS半导体的能带结构和态密度.研究结果表明： Y, Zr, Nb掺杂体系的价带顶与导带底都在布里渊区的G点，为直接带隙半导体材料，掺杂对带隙宽度影响不大,掺杂结构的导带向低能区移动； Y, Zr, Nb在Zn位掺杂的ZnS的费米能级从价带顶移至导带底，说明掺杂后ZnS半导体材料从p型转变为n型，同时费米能级处出现数条杂质能级；Y, Zr, Nb掺杂体系的总态密度的贡献主要来源于Zn 4s、Y, Zr, Nb的4d 5s以及S 3p相互作用.
In this paper, we study the densities of states and band structures of Y, Zr and Nb doped ZnS from the first-principles method. Calculations indicate that the valence band top and conduction band bottom are located in G point of the Brillouin zone for the Y, Zr and Nb doped ZnS. The doped ZnS are direct band gap semiconductor, and the conduction band shifts to lower energy region. The doped ZnS semiconductor materials are transformed from p type to n type because their Fermi levels move from the top of valence band to the bottom of conduction band, meanwhile a number of impurity energy levels appear near the Fermi level. The total densities of states of the doped systems are derived mainly from Zn 4s、Y, Zr, Nb 4d 5s and S 3p interactions. Keywords: First-principles, band structure , density of states ,ZnS