含缺陷的二维CuI光电性质的第一性原理计算.

The photoelectric properties and bond lengths of 2D CuI with intrinsic defects are calculated based on density function theory, and the energy band structures, densities of states and complex dielectric functions a re analyzed in detail. The bandgap of intrinsic 2D CuI is 1. 56 eV, and it is a direct bandgap semiconductor material. The introduction of I and Cu defects reduce the bandgap of intrinsic 2D CuI, and the introduction of Cu defect does not change the bandgap mode of 2D CuI, while the 2D CuI modified by I defect becomes an indirect bandgap semi conductor. The results of optical properties showth at the static dielectric function of intrinsic 2D CuI is 2. 47, the introduction of I defect has little effect on the static dielectric function of 2D CuI, but the static dielectric function of 2D CuI increases sharply when Cu defect is present. [ABSTRACT FROM AUTHOR]