First principles study of thermo-physical and opto-electronic properties of NaCuTe, NaCuSe and NaScSn as potential photovoltaics

In this comprehensive study, we delved into the electronic, structural, elastic, optical and thermodynamic properties of sodium-based ternary semiconductors i.e NaCuTe, NaCuSe and NaScSn. Employing first-principle calculations, we precisely determined various material properties. The lattice constants, bulk modulus and equilibrium total energies were derived using the Murnaghan equation of state and demonstrate a good agreement with other theoretical methods. Analysis of the absorption spectra allowed us to identify the active window of the electromagnetic spectrum for these materials. The determination of elastic constants provided crucial insights into the materials’ ability to withstand external stress, revealing that the materials meet stability criteria with a ductile behavior. Electronic band structures and density of states calculations unveiled band gaps of 1.40 eV, 1.03 eV and 1.15 eV for NaCuTe, NaCuSe and NaScSn, respectively. This suggests their suitability for photovoltaic applications. Additionally, the materials exhibited desirable optical properties, characterized by efficient optical absorption with the highest peaks in the visible light and ultraviolet region of the electromagnetic spectrum, low reflectivity and a high dielectric constant. These findings collectively indicate the materials’ potential for utilization as solar photovoltaics •The mechanical, thermal and opto- electronic properties of NaCuTe, NaCuSe and NaScSn have been studied.•The materials were discovered to possess small band gaps , high absorption and low energy losses within the visible light and infrared solar spectrum.•The material are also found out to be mechanically stable.