Insight into structural, Opto-electronic and elastic properties of lead-free double perovskites Cs2TlInX6 (X = Cl, Br and I) for optoelectronic applications: A first principles calculations

IF 4.7 3区工程技术 Q2 ELECTROCHEMISTRY

Electrochemistry Communications Pub Date : 2025-04-10 DOI:10.1016/j.elecom.2025.107930

Nimra Ehsan , Tasawer Shahzad Ahmad , Mian HR Mahmood , Salhah Hamed Alrefaee , Naseem Akhter , Tatyana Orlova , Vineet Tirth , Ali Algahtani , Amnah Mohammed Alsuhaibani , Moamen S. Refat , Abid Zaman

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引用次数: 0

Abstract

In recent years, lead-free double perovskites have gained attention due to their potential in optoelectronics. This study investigates the structural, electronic, mechanical and optical properties of Cs₂TlInX₆ (X = Cl, Br, I) using first-principles calculations. Structural optimizations reveal increasing lattice constants (11.05 Å −12.28 Å) with larger anions, while band structure analysis indicates indirect band gaps of 3.52 eV, 2.49 eV and 1.45 eV for Cl, Br, and I variants suitable for visible to ultra-visible applications. Mechanical analysis confirms structural stability with Cs₂TlInCl₆ exhibiting the highest bulk modulus (28.3 GPa) and Cs₂TlInI₆ demonstrating enhanced flexibility. Optical assessments show significant light absorption with Cs₂TlInI₆ possessing the highest dielectric constant (4.05). These findings highlight the potential of Cs₂TlInX₆ as stable, tunable, and highly absorptive materials, making them promising candidates for next-generation photovoltaic and optoelectronic applications.

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深入研究用于光电应用的无铅双包晶石 Cs2TlInX6（X = Cl、Br 和 I）的结构、光电和弹性特性：第一原理计算

近年来，无铅双钙钛矿因其在光电子学方面的潜力而受到人们的关注。本研究利用第一性原理计算研究了Cs2TlInX6 （X = Cl, Br， I）的结构、电子、机械和光学性质。结构优化表明，阴离子越大，晶格常数越高（11.05 Å−12.28 Å），而能带结构分析表明，Cl， Br和I的间接带隙为3.52 eV， 2.49 eV和1.45 eV，适用于可见到超可见应用。力学分析证实了结构的稳定性，Cs2TlInCl6具有最高的体积模量（28.3 GPa）， Cs2TlInI6具有增强的柔韧性。光学评估表明，具有最高介电常数（4.05）的Cs2TlInI6具有显著的光吸收。这些发现突出了Cs2TlInX6作为稳定、可调和高吸收材料的潜力，使其成为下一代光伏和光电子应用的有希望的候选者。

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来源期刊

Electrochemistry Communications 工程技术-电化学

CiteScore

8.50

自引率

3.70%

发文量

160

审稿时长

1.2 months

期刊介绍： Electrochemistry Communications is an open access journal providing fast dissemination of short communications, full communications and mini reviews covering the whole field of electrochemistry which merit urgent publication. Short communications are limited to a maximum of 20,000 characters (including spaces) while full communications and mini reviews are limited to 25,000 characters (including spaces). Supplementary information is permitted for full communications and mini reviews but not for short communications. We aim to be the fastest journal in electrochemistry for these types of papers.