First-Principle Studies on the Ga and As Doping of Germanane Monolayer

The study of energetics, structural,the electronic and optical properties of Ga and As atoms substituted for dopedgermanane monolayers were studied by first-principles calculations based ondensity functional theory. Both of the two doping are thermodynamically stable.According to the band structure and partial density of the states, gallium isp-type doping. Impurity bands below the conduction band lead the absorptionspectrum moves in the infrared direction. Arsenic doping has impurity levelpassing through the Fermi level and is n-type doping. The analysis of optical propertiesconfirms the value of bandgap and doping properties.