Computational predictions of optoelectronic energy materials Cs2SiBr6 Cs2GeBr6 & Cs2SnBr6 for phenomenal photovoltaic applications; a first principles study

Abstract

Exploring prospective materials for energy storage and production is one of the largest confrontation of the century. Solar optoelectronic energy is one of the utmost exceptional renewable resources now a days, due to their small Environmental impact and wide availability. The perovskite type double halides are promising materials for optoelectronic and solar applications. In this article, the optoelectronic characteristics of newly perovskite double halides Cs2SiBr6 Cs2GeBr6 and Cs2SnBr6 are addressed. The calculated band gaps 2.70 eV (Cs2SiBr6), 1.80 eV (Cs2GeBr6), 2.90 eV (Cs2SnBr6) with raising performance for optoelectronic applications. The optical properties are explored by large dielectric constants, high optical absorption coefficients, small optical loss etc. Moreover, the mechanical properties for the studied materials have been performed to confirm the mechanical stability, comactability and reliability of the materials for photovoltaic applications. The thermodynamic and vibrational stability and compatibility has been verified due to negative values of enthalpy, cohesive energies and no soft phonon mode of vibrations. These optoelectronic energy related calculations confirmed that the perovskites type double halides may Cs2SiBr6, Cs2GeBr6 and Cs2SnBr6 may be novel, stimulating potential materials and can be synthesized experimentally for next generation photovoltaic devices and related applications.