First-principle’s calculations to investigate structural, electronic, mechanical, optical, and thermoelectric properties of halide double perovskites K2InScX6 (X = Cl, Br, and I) for thermoelectric and optoelectronic applications

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry Pub Date : 2024-11-05 DOI:10.1016/j.comptc.2024.114970

M. Shakil , Sania Maqsood , M. Mudassir , M. Asghar Gadhi , S.S. Gillani , Islam H. El Azab

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Abstract

Physical properties of double perovskites K₂InScX₆ (X = Cl, Br, and I) are investigated using density functional theory (DFT) with generalized gradient approximation (GGA) and perdew-burke-ernerhof (PBE) exchange co-relational functional. Structural stability is confirmed through geometry optimization. Band gaps are calculated using Trans Blaha-modified Becke-Johnson (TB-mBJ) potential and GGA-PBE methods. The obtained band gaps have direct nature. The structural stability has also been confirmed by calculating enthalpy formation (ΔH_f), cohesive energy (E_coh), stiffness coefficients (C_ij), tolerance (τ_G) and octahedral factor (µ). Two materials K₂InScCl₆, and K₂InScBr₆ are ductile and one is K₂InScI₆ brittle. The optical parameters inferred that the maximum absorption of photon energy lies within the visible and ultraviolet regions enabling their use in UV photodetectors and optoelectronics, where light absorption is important for performance. The thermoelectric (TE) parameters like Seebeck coefficient, thermal and electrical conductivity, carrier concentration, power factor and figure of merit ZT parameters are calculated and ZT values are 0.75, 0.94, and 0.91 for K₂InScCl₆, K₂InScBr₆, and K₂InScI₆ at room temperature. These results enable the development of more stable, and high-conversion efficiency devices for TE applications such as thermo-electric power generators.

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通过第一原理计算研究用于热电和光电应用的卤化物双包晶 K2InScX6（X = Cl、Br 和 I）的结构、电子、机械、光学和热电特性

采用广义梯度近似（GGA）和 perdew-burke-ernerhof (PBE) 交换共线关系函数的密度泛函理论（DFT）研究了双包晶 K2InScX6（X = Cl、Br 和 I）的物理性质。通过几何优化确认了结构的稳定性。使用 Trans Blaha-modified Becke-Johnson (TB-mBJ) 电位和 GGA-PBE 方法计算了带隙。得到的带隙具有直接性。通过计算形成焓 (ΔHf)、内聚能 (Ecoh)、刚度系数 (Cij)、容差 (τG) 和八面体因子 (µ) 也证实了结构的稳定性。两种材料 K2InScCl6 和 K2InScBr6 具有韧性，一种材料 K2InScI6 具有脆性。根据光学参数推断，这些材料对光子能量的最大吸收位于可见光和紫外线区域，因此可用于紫外线光电探测器和光电子学中，因为光吸收对这些材料的性能非常重要。计算了 K2InScCl6、K2InScBr6 和 K2InScI6 在室温下的热电（TE）参数，如塞贝克系数、热导率和电导率、载流子浓度、功率因数和优点系数 ZT 参数，ZT 值分别为 0.75、0.94 和 0.91。这些结果有助于为热电发电机等 TE 应用开发更稳定、转换效率更高的器件。

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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.