Electronic structure and optical properties of P-doped GaAs film

The electronic structure and optical properties of pure and P-doped cubic-blende gallium arsenide (GaAs) for different P constants (x=0, 0.125, 0.25, 0.375) have been studied by the first-principles projected augmented plane potential approach based on the density functional theory and the generalized gradient approximation method. It shows that the P-doped material has a smaller lattice constant, which resulted in a local lattice distortion. The minimum of the conduction band moves to high energy level and the band gaps gradually become wide with gradual increase concentration of P impurity. The dielectric function are calculated based on Kramers-Kroning relations. The optical property studied from the calculated absorption coefficients shows that the adsorption peaks change obviously in the visible light wavelength area for the P-doped GaAs system.