Structural, elastic, electronic, and thermoelectric properties of chalcopyrite B2BiN alloys: a first-principles study

In this paper, we have investigated the structural, elastic, electronic, and thermoelectric properties of chalcopyrite B2BiN using the first-principles calculations via the density functional theory (DFT) implemented in wien2k code. We negative the energy formation founded indicates the stability of these alloys in ambient conditions. The obtained results predict that the studied system shows a brittle and stiff behavior based on the analysis of the elastic constants and their derived parameters such as Young’s modulus (220–240 GPa), Poisson’s ratio (0.163–0.188), and the Debye temperature (503.33 K). Moreover, the compound has an indirect bandgap of 1.37 eV, which is close to the ideal value of 1.40 eV for the solar light absorber. Its merit factor (ZT) varies from 0.96 and 0.92 for temperatures ranging between 300 and 900 K and a high value of the Seebeck coefficient (S) of 2750 μV/K at 300; these two important parameters allow the B2BiN structure to have an improvement in thermoelectric performance and can be a potential candidate for solar panel devices. To the best of our knowledge and according to the researches available in the literature, there are no experimental and theoretical studies on elastic and thermoelectric properties of B2BiN.