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.

查看原文本刊更多论文

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

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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.