How atomic impurities affect the electrical and optical properties of BeO nanotube

In this research, the density functional theory (DFT) method was used to study the structural,electrical, linear and nonlinear optical (NLO) properties of pristine and B, Al and Ga doped BeOnanotube. Slight structural deformation, as the consequence of doping atom presence, was observed. The dipole moment of BeO nanotube was increased in the doping atom presence. In the B, Al and Ga atoms presence, a kind of reduction in Eg of nanotube was observed in which, in B case, the decrease in Eg was more substantial. In this sense, it is worth noting that higher electrical conductivity is associated with lower Eg. The two CAM-B۳LYP and WB۹۷XD methods were used to calculate the optical properties of pristine and doped BeO nanotubes. It was shown that the polarizability of nanotube was slightly increased in the doping atoms presence. Besides, the B