A comprehensive insight of physical attributes of novel perovskite X2CdOsO6 (X = Cs, Na, K, Rb) oxides for photovoltaic applications.

Abstract

Perovskite oxides provide a flexible scientific platform because tunable properties are very diverse; therefore, they are very applicable to broad multifunctional applications. We have systematically studied the stable phases of the X2CdOsO6 (X Cs, Na, K, Rb) double perovskites oxides and directly studied their physical properties and stability in detail in this work. The optimized structures are subsequently employed to assess their physical properties. Thermodynamical stability is accessed through formation energy calculations. Perovskite oxides exhibit a brittle nature with predominant metallic bonding characteristics. Band structures reveal band gaps of 1.56 eV, 1.73 eV, 1.86 ev and 1.66 eV for Cs2CdOsO6, K2CdOsO6, Na2CdOsO6 and Rb2CdOsO6, respectively. Their large electrical conductivities and favourable ZT values underscore their suitability for thermoelectric technologies. Furthermore, the calculated optical response indicates absorption in the visible spectrum for perovskite oxides, highlighting their potential for photovoltaic devices. The above findings demonstrate that X2CdOsO6 (X = Cs, Na, K, Rb) are stable materials with promising electronic, optical, and thermoelectric characteristics, making them attractive candidates for next-generation energy conversion and optoelectronic devices.