The energy band structure and density of state (DOS) are calculated in the framework of the density functional theory (DFT) for a binary ZnTe compound, as implemented in the CASTEP code. The calculations are performed using the local density approximation (LDA), generalized gradient approximation (GGA), and hybrid functionals of Heyd-Scuseria- Ernzerh of (HSE06) approaches to compute the exchange-correlation energy. The DFT results within both LDA and GGA give lower band gap energies, whereas the HSE06 give a result of 2.385 eV for this compound as its experimental value is 2.39 eV. Thus, for DFT calculations, proper selection of exchange-correction (XC) functional is necessary to obtain reliable results that are compatible with experimental data.

Energy Band Diagram; ZnTe; DFT; HSE06.

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