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

• Published in: The Journal of physics and chemistry of solids 2025-01, Vol.196, p.112332, Article 112332
• Main Authors: Peng, Qiong, Farrukh, Aftab, Sajid, Muhammad, Shafqat, Kamran, Muhammad, Khair, Awadh Bahajjaj, Aboud Ahmed, Nazar, Mubashir, Rehman, Javed
• Format: Article
• Language: English
• Subjects: First principles calculations; FP-LAPW; Halide double perovskites; Optoelectronics; Rb2AlHgCl6; Rb2YHgCl6; Thermoelectric properties
• ISSN: 0022-3697
• DOI: 10.1016/j.jpcs.2024.112332

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. •Rb2XHgCl6 (X = Al, Y) are stable in cubic structure with ferromagnetic nature.•Spin dependent semiconductor nature is confirmed.•Both Rb2XHgCl6 (X = Al, Y) revealed maximum absorption of ultraviolet light.•Both compounds revealed maximum thermoelectric figure of merit (ZT) value of above 0.8.