DFT insights into multifaceted properties of GaCaX3 (X = Cl, Br, I) inorganic cubic halide perovskites for advanced optoelectronic applications

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry Pub Date : 2024-11-19 DOI:10.1016/j.comptc.2024.114993

Muhammad Riaz , Syed Mansoor Ali , N. Bano , Syed Danish Ali , Muhammad Asif Shakoori

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Abstract

Halide perovskites, known for their outstanding properties and flexible chemistry, gained considerable attention in diverse fields. This study explores the structural, optoelectronic, thermodynamic, and mechanical characteristics of the inorganic cubic halide perovskites, GaCaX₃ (X = Cl, Br and I) using DFT within the CASTEP framework. Electronic analysis determined band gaps of GaCaCl₃ (4.67 eV), GaCaBr₃ (3.89 eV), and GaCaI₃ (2.97 eV) respectively. Bond population analysis indicated that GaCaI₃ provides accurate electronic bond description with minimal charge loss (0.15 %). Optically, GaCaI₃ shows significant absorption, while GaCaCl₃ indicate strong plasmonic behavior, high refractive index and reflectivity. Mechanical stability confirmed through Born-stability condition through elastic constants (C₁₁, C₁₂, and C₄₄). Poisson’s ratio (n), Pugh’s ratio (B/G), and anisotropic factor further emphasize the ductility and anisotropic behavior for all materials. Also, bulk modulus (B), shear modulus (G), and Young’s modulus (E), follow the as GaCaCl₃ > GaCaBr₃ > GaCaI_3, respectively. From thermodynamic characteristics, GaCaCl₃ exhibits the maximum enthalpy, free energy, entropy, heat capacity, and Debye temperature indicating superior thermal stability. Confidently, these outstanding properties of GaCaX₃ (X = Cl, Br and I) halide perovskites hold significant potential for advanced optoelectronic devices.

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用于先进光电应用的 GaCaX3（X = Cl、Br、I）无机立方卤化物包晶石多方面特性的 DFT 见解

卤化物类包晶石以其卓越的性能和灵活的化学性质而闻名，在多个领域受到广泛关注。本研究在 CASTEP 框架内采用 DFT 方法探讨了无机立方卤化物包晶 GaCaX3（X = Cl、Br 和 I）的结构、光电、热力学和机械特性。电子分析分别确定了 GaCaCl3（4.67 eV）、GaCaBr3（3.89 eV）和 GaCaI3（2.97 eV）的带隙。键群分析表明，GaCaI3 以最小的电荷损失（0.15%）提供了准确的电子键描述。从光学角度来看，GaCaI3 具有显著的吸收性，而 GaCaCl3 则具有很强的等离子特性、高折射率和反射率。通过弹性常数（C11、C12 和 C44）证实了博恩稳定条件下的机械稳定性。泊松比（n）、普氏比（B/G）和各向异性因子进一步强调了所有材料的延展性和各向异性。此外，体积模量（B）、剪切模量（G）和杨氏模量（E）分别与 GaCaCl3 > GaCaBr3 > GaCaI3 相同。从热力学特性来看，GaCaCl3 表现出最大的焓、自由能、熵、热容量和德拜温度，表明其具有优异的热稳定性。可以肯定的是，GaCaX3（X = Cl、Br 和 I）卤化物包晶的这些优异特性为先进光电器件的发展提供了巨大潜力。

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来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.