Effect of B, Al and Ga atoms on structures, 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 BeO nanotube. 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 E${}_g$ of nanotube was observed in which, in the B case, the decrease in E${}_g$ was more substantial. In this sense, it is worth noting that higher electrical conductivity is associated with lower E${}_g$. The two CAM−B3LYP and ωB97XD 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$<$Al$<$Ga order was observed for the polarizability increasing. According to the findings of the research, the doping atoms extremely influenced the value of the first hyperpolarizability of BeO nanotube. The results would be useful in designing and constructing new NLO active materials. (© 2019 Wiley‐VCH Verlag GmbH & Co. KGaA, Weinheim)