含缺陷的二维CuI光电性质的第一性原理计算

基于密度泛函理论计算了本征缺陷时二维CuI的光电特性,分析了能带结构以及复介电函数.本征2D CuI的带隙值为1.56 eV,为直接带隙半导体;I和Cu缺陷的引入使2D CuI的带隙值小,Cu缺陷的引入并未改变2D CuI的带隙方式,而I缺陷的引入使2D CuI变为间接带隙半导体.光学性质计算结果表明本征2D CuI的静介电函数为2.47, I缺陷的引入对2D CuI的静介电函数影响较小,但是在Cu缺陷时2D CuI的静介电函数急剧增大.

Studies of the photoelectrical properties for 2D CuI modified by intrinsic defects via first principles calculation

Abstract: 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 are 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 semiconductor. The results of optical properties show that 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.