Novel optical properties of γ-Si3N4 with B dopant

The present work reports very interesting light-operated conductivity, dielectric and absorption characteristics of γ-Si3N4 with B dopant. Based on density functional theory calculations, six doped structures are appreciated with binding and formation energies. One proper doping structure is picked out though comparing the stability of these doped structures, and the doping concentration of B is increased based on the most stable structure. The controlling effect of B dopant on the optical properties of γ-Si3N4 is explored with four concentrations. The density of states and optical constants of the four structures with different concentrations are calculated and compared with those of intrinsic γ-Si3N4. The mechanism for the novel properties is elucidated on the basis of the electronic structure analysis.