“…However, due to its approximation nature, the tight-binding method lacks accuracy in case of charge transfer, relaxation of coordinates and overlap between distant atomic orbitals. Compared with other methods that are more accurate, the tight-binding method is still proven successful in the prediction of electronic properties of molecular systems [ 38 , 39 , 40 ]. In our study, the geometry parameters of the ZnO devices are optimized to improve the accuracy of the numerical results of tight-binding methods.…”