LiZnN filled-tetrahedral compound: A first-principles study of the electronic, optical and effective mass properties

In the present contribution, first-principles calculation, based on the density functional theory using full-potential linearized augmented plane wave method, is applied to investigate the electronic structure and optical properties of LiZnN filled-tetrahedral compound. It is known that the density functional theory, using the generalized gradient approximation, underestimates the bandgap energy. Therefore, to overcome such difficulty, the regular and non-regular Tran-Blaha modified Becke-Johnson method has been used to obtain more accurate estimations of the compound properties and the bandgap energy. The non-regular Tran-Blaha modified Becke-Johnson method gives a significant improvement in the accuracy of the energy gap, in close agreement with the experimental results. Such a result is used to provide the Luttinger parameters, the dielectric constant and the effective masses. Moreover, an analysis of the electronic band structure and optical properties were carried out. Ball and stick representation of the α-LiZnN structure and the calculated imaginary part of the dielectric function (ε2) using nTB-mBJ approach. [Display omitted] •The nTB-mBJ method gives a significant improvement in the accuracy of the energy gap.•The effective masses for electrons are isotropic, while for holes it was observed anisotropies.•The nTB-mBJ functional is very useful for the calculation of the properties of α-LiZnN.