Numerical study on photoelectric characteristics of Mo-doped SnO_2

摘要

The photoelectric characteristics of molybdenum (Mo)-doped Sno_2 are explored by the method of first-principles based on density functional theory (DFT). Three doping models of Mo_xSn_(1-x)O_2 (x = 0.0625,0.125,0.1875) were built by atom replacement. Doping can bring about the changes that the doping system have the n-type metal features accompanied by high conductivity, high charge carrier density and widened bandgap. As the doping concentration from 0.0625 to 0.1875, the bandgap increases and the electronic conductivity decreases. Mo doping causes blue shift of optical absorption edge and the transmittance in the visible region is hardly affected. Particularly, the optative photoelectric application properties of Mo doping SnO_2 system realized when the x = 0.0625.