A first principles based exploration of Rb2XHgCl6 (X= Al, Y) halide double perovskites for their applications in futuristic efficient technologies

Abstract

Herein, the first principles calculations are performed to explore the physical features of Rb₂XHgCl₆ (X = Al, Y) to unravel their potential candidacy for optoelectronic and thermoelectric applications. The geometry optimization reveals that Rb₂XHgCl₆ (X = Al, Y) are stable in cubic structure with ferromagnetic nature. Analysis of tolerance factor and formation energies uncovered the thermodynamically stability. Moreover, the semiconductor nature of considered compounds is confirmed by spin dependent electronic characteristics. Rb₂XHgCl₆ (X = Al, Y) revealed maximum absorption of ultraviolet light which prove that corresponding materials are appropriate for optoelectronic devices. Using BoltzTraP package, the thermoelectric (TE) characteristics are computed within range of 100–800 K. Results suggest that the resultant material are appropriate candidates for spintronic, optoelectronic and TE applications and more stimulate experimentalist to discover these materials for their usage in practical extent.