采用第一性原理平面波超软赝势,计算了纤锌矿ZnO和不同掺杂量下In掺杂ZnO晶体的能带结构、态密度和分波态密度.计算表明,In的掺杂导致ZnO禁带宽度变窄.随着掺杂量的增大,InxZn1-xO的导带底和价带顶同时下降,但是导带底比价带顶下降得多,这导致了带隙的变窄.此外,In掺杂使晶胞晶格常数增大,这对带隙的变窄也有一定作用. The first-principles plane-wave super soft pseudopotential was used to calculate the band structure, density of states and density of states of wurtzite ZnO and In-doped ZnO crystals under different doping levels. The calculations show that the doping of In leads to ZnO As the doping amount increases, the conduction band bottom and the valence band of InxZn1-xO decrease at the same time, but the conduction band bottom valence band declines much, which leads to the band gap narrowing. In doping increases the lattice constant of the unit cell, which also has some effect on the band gap narrowing.