Abstract
Magnesium containing chalcogenides received considerable attention for solar cells. Herein, using modified Backe and Johnson potential the electronic, characteristics of MgLa2(S/Se)(4) are computed, and band gaps of 2.4 and 2.1 eV were found for MgLa2S4 and MgLa2Se4, respectively. The absorption in visible increases their significance for optoelectronic applications. The optical characteristics were determined by dielectric constant and refractive index and as absorption coefficient. Moreover, the thermoelectric characteristics, including thermal and electrical conductivities, Seebeck coefficient, power factor, and figure of merit, were analyzed by BoltzTraP code. The calculated Pugh (> 1.75) and Poisson (> 0.26) values revealed their ductile behavior. MgLa2S4 showed a high value of melting and Debye temperature as compared to MgLa2Se4. Finally, partial covalent bonding was found by electron density plots.