First-principles study of the electronic and optical properties of GeSe/SnSe vertical heterojunction via P-doping

Abstract

Recent huge progress in the field of chemical doping for modifying the physical properties of nano-materials has inspired us to perform this investigation on the electronic and optical properties of GeSe/SnSe vertical heterojunction via P-doping. The calculated results indicate that the pristine GeSe/SnSe vertical heterojunction is a semiconductor and shows a type-II band alignment. After P-doping, all doped heterojunctions have good structural stability due to the negative binding energies. Interestingly, the typical p-type and n-type degenerate semiconductors can be found. In addition, the optical properties including the absorption coefficient, reflectivity and loss function of P-doped GeSe/SnSe vertical heterojunction are discussed. Particularly, in the ultraviolet light range, the optical absorption coefficient of P-doped systems can reach up to [Formula: see text][Formula: see text]cm[Formula: see text], which suggests that P-doping GeSe/SnSe vertical heterojunctions can serve as a promising material for ultraviolet light detecting. Meanwhile, the absorption and the loss peaks of doped cases exhibit an apparent trend of blue shift with respect to the pristine heterojunction. All these interesting results show that the P-doping gives GeSe/SnSe heterojunction the possibility to tune its electronic and optical properties.