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    Impact of strain on excitonic radiative lifetime in a polar Hf3ZrS8 monolayer: Theoretical insight based on many-body perturbation theory

    Dhirendra Kumar and Sudip Chakraborty*

    • Materials Theory for Energy Scavenging Laboratory, Condensed Matter Physics, Harish-Chandra Research Institute, A C.I. of Homi Bhabha National Institute, Chhatnag Road, Jhunsi, Prayagraj 211019, India

    • *Contact author: sudipchakraborty@hri.res.in

    Phys. Rev. B 112, 125107 – Published 3 September, 2025

    DOI: https://doi.org/10.1103/rj2r-3nnb

    Abstract

    In two-dimensional ultrathin materials, lower dielectric screening enables stronger exciton binding, which plays a crucial role for large excitonic radiative lifetimes. In this work, we have investigated a polar monolayer of Hf3ZrS8 from the perspective of many-body perturbation theory and the Bethe-Salpeter equation (BSE) to determine the corresponding excited state properties, particularly the excitonic radiative lifetime. We have envisaged the impact of external biaxial compressive and tensile strain on the excitonic lifetime, optical absorption, and excitonic wave function in the monolayer, based on the GW-BSE formalism, while including relativistic spin-orbit coupling effect. The polar monolayer possesses strong binding energy of the first bright exciton within the quasiparticle band-gap range, while the excitonic radiative lifetime is determined in picoseconds. The optical band gap increases and decreases with tensile and compressive strain, respectively. We have obtained an excitonic radiative lifetime approximately three times larger than the pristine one under biaxial compressive strain. Our finding reveals that the Hf3ZrS8 monolayer under the influence of biaxial strain could be useful for miniaturized optoelectronic and photonic devices.

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