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First-principles calculations of the structural, electronic, optical and thermal properties of chalcopyrite CuXTe2 (X[Formula: see text]=[Formula: see text]Al, Ga, In) have been performed within density functional theory using the full-potential linearized augmented plane wave (FP-LAPW) method, by employing for the exchange and correlation potential the approximations WC-GGA and mBJ-GGA. The effect of X cations replacement on the structural, electronic band structure, density of states and optical properties were highlighted and explained. Our results are in good agreement with the previous theoretical and experimental data. As far as we know, for the first time we find the effects of temperature and pressure on thermal parameters of CuAlTe2 and CuGaTe2 compounds. Thermal properties are very useful for optimizing crystal growth, and predict photovoltaic applications on extreme thermodynamic conditions.

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Ab initio calculations were carried out on the structural, electronic, and thermal and optical properties of the binary compounds BP ,BAs,BN and BP in the different phases zinc blende (B3), NaCl (B1), CsCl (B2), NiAs (B8) and wirtzite (B4).We used the augmented linearized plane wave method (FP-LAPW) based on the functional theory of density (DFT). The exchange-correlation potential (XC) was processed through the generalized gradient approximation developed by Wu-Cohen (WC-GGA) to optimize the appropriate structural parameters. Moreover, the modified Becke-Johnson (mBJ) method is applied to determine the electronic band structure of BP, BAs, BN and BBi semiconductors. The thermal effects on certain macroscopic properties of binary compounds and alloys have been studied using the quasi-harmonic model of Debye, in which the phononic effects are considered. The dielectric function, refractive index, absorption coefficient and reflectivity has studied of optical properties. The results assert that the zinc blende structure is the stable phase with an indirect band gap.