Impact of stress on the optoelectronic properties of lead-free double perovskite Rb²TeCl₆: A first-principles investigation

Laboratory of Research in Physics and Engineering Sciences, Sultan Moulay Slimane University, Polydisci-plinary Faculty, Beni Mellal, 23000, Morocco.

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Published online: 3 August 2026

Abstract

The effect of induced pressure on the physical properties of Rb₂TeCl₆ has been explored in the present work as a reversible material engineering approach. The investigation sheds lights on the potential of designing and optimizing materials with targeted properties for optoelectronic applications using pressure induced. The calculations were performed using density functional theory (DFT). The physical properties were investigated under pressure values between 0 and 40 GPa. The response of Rb₂TeCl₆ to applied stress was analyzed, revealing an ideal cubic structure with a lattice parameter of 10.3809 Å at 0 GPa which remain stable under pressure as revealing by the phonon dispersion calculations. The electronic band gap found to be decreasing from 2.622 eV at 0 GPa to 2.375 eV at 40 GPa, reflecting the high potential of induced pressure as an effective band-gap engineering tool. Optical properties were analysed in order to establish the optical response of the studied material under induced pressure.