A DFT Based Screening of the Electronic, Structural, Transport, Thermodynamic, and Optical Features of Potassium-based K2InAsCl6 Double Perovskites for Renewable Energies

Abstract

Nowadays, double perovskite materials are playing an exceptional role in the field of optoelectronics, spintronics, and photovoltaics as they exhibit outstanding characteristics. In the present work, a comprehensive examination of the mechanical, electrical, optical, thermal, and structural characteristics of the K₂InAsCl₆ double perovskite complex is conducted by using the density functional theory via Wien2k software. The K₂InAsCl₆ exhibits structural, thermodynamic, and mechanical stability which is evaluated through several parameters. The K₂InAsCl₆ possess a direct band gap of 0.5 eV which is also endorsed by the total density of states (DOS). The K₂InAsCl₆ exhibits ductile character and longitudinal waves are found to be predominate over transverse waves. Furthermore, the optical analysis indicates that the material's intricate electrical configuration is suitable for significant optical activity across the visible spectrum. The versatility of K₂InAsCl₆ is well-proven by its robust thermal and mechanical properties. It exhibits excellent ZT value (0.92) at room temperature which confirms its potential for green energy applications.