Dynamic tuning of optoelectronic and mechanical properties in TlMCl3 (M = Ge, Sn) under pressure-induced phase transition.

IF 3.4 3区 综合性期刊 Q1 MULTIDISCIPLINARY SCIENCES Heliyon Pub Date : 2025-02-10 eCollection Date: 2025-02-28 DOI:10.1016/j.heliyon.2025.e42603
M H Mia, Mst A Khatun
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引用次数: 0

Abstract

Recent advances in lead-free halide perovskites have expanded their potential use in solar panels and optoelectronic applications. Motivated by their excellent properties, we investigate the physical characteristics of two lead-free halide perovskites, TlMCl3 (M = Ge, Sn), under hydrostatic pressure. This paper explores the pressure-induced semiconductor-to-metal phase transition in halide perovskites TlMCl3 (M = Ge, Sn), focusing on their optoelectronic and mechanical properties. Using density functional theory (DFT), the study investigates structural, electronic, optical, and mechanical changes under hydrostatic pressures up to 6.5 GPa. Both TlGeCl3 and TlSnCl3 maintain a cubic perovskite structure, but exhibit decreasing lattice parameters and unit cell volumes with increased pressure. Electronic analyses reveal a transition from semiconducting to metallic states for both materials under pressure: TlGeCl3's band gap collapses to 0 eV at 6 GPa and TlSnCl3 at 6.5 GPa according to TB-mbj, with GGA-PBE predicting transitions at 5 GPa for TlGeCl3 and 3 GPa for TlSnCl3. This transition is confirmed through partial density of states (PDOS) and band structure calculations. The SOC effect reduces the bandgap in TlMCl3 (M = Ge, Sn), boosting their optoelectronic application potential. Enhanced dielectric constants and refractive indices under pressure improve their efficiency in solar cells and LEDs by reducing carrier recombination and strengthening photon-electron interactions. Their high transparency, UV reflectivity, and increased absorption and conductivity under pressure make them suitable for UV coatings, optical filters, and advanced optoelectronic devices. Mechanical analyses show improved stiffness and ductility, with TlSnCl3 demonstrating excellent machinability. The pressure-enhanced ductility of TlMCl3 (M = Ge, Sn) makes it suitable for flexible electronics, wearable devices, and robust solar cells. Furthermore, their outstanding photovoltaic potential is driven by large optical absorption and high charge carrier mobility, aided by their small effective masses.

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来源期刊
Heliyon
Heliyon MULTIDISCIPLINARY SCIENCES-
CiteScore
4.50
自引率
2.50%
发文量
2793
期刊介绍: Heliyon is an all-science, open access journal that is part of the Cell Press family. Any paper reporting scientifically accurate and valuable research, which adheres to accepted ethical and scientific publishing standards, will be considered for publication. Our growing team of dedicated section editors, along with our in-house team, handle your paper and manage the publication process end-to-end, giving your research the editorial support it deserves.
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