First principles investigations of chalcogenides perovskites for optoelectronic applications

Abstract

Perovskite chalcogenides have been acknowledged as a potential candidate for solar cell applications. We have investigated new chalcogenide perovskite AInX₃ (A = Sc, Y and X = S, Se) materials in the present study. The WIEN2k packages are used based on the framework of DFT. AInX₃ (A = Sc, Y and X = S, Se) are crystallized in the orthorhombic phase. The band gap is calculated by TB-mBJ. All the studied compounds have indirect band gaps in the visible energy range. They show high carrier conductivity because of small effective masses. The optical parameters including the complex dielectric constant, refractive index, reflectivity, absorption coefficient, optical conductivity, energy loss function, and extinction coefficient are examined in detail. The thermoelectric properties are also investigated through the BoltzTraP code. Elastic properties suggest that all materials are ductile. The calculated characteristics indicate that these compounds have the potential to be used in photovoltaic devices.

Graphical abstract

Unit cell crystal structure of chalcogenide perovskite ABX₃ (A = Sc, Y, B = In and X = S, Se) in an orthorhombic (GdFeO₃-type) phase; wine-red: A = Sc/Y, purple: B = In; and yellow: X = S/Se. Electronic band lies in visible region for all the studied compounds.