First-principles study of electronic and optical properties of two-dimensional Ag2S
Two-dimensional Ag2S is a semiconductor material with an indirect wide band gap.It has received extensive attention due to its unique mechanical properties in and out of plane.In this paper,the electronic and optical properties of two-dimensional Ag2 S are studied by first-principles calculations based on density func-tional theory.The two-dimensional Ag2 S has strong directional anisotropy.By replacing S with O at different concentrations,it is found that the band gap value increases first and then decreases with the increase of O con-centration.Due to the introduction of O element,the symmetry of the two-dimensional Ag2 S structure is re-duced,which causes the distribution discretization of energy band,light absorption and light reflection.The light absorption and light reflection peaks at 4.56～5.36 eV in the y direction gradually decrease with the increase of doping concentration,and there is an obvious blue shift.
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万方数据
维普
