Enhanced optical and thermoelectric properties of Cu3Nb1−XVXS4 through chemical substitution: a DFT approach

IF 2.5 3区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

New Journal of Chemistry Pub Date : 2024-12-26 DOI:10.1039/D4NJ04230A

Bernard Lalroliana, Lalmuanchhana, Lalhumhima, L. Celestine, Dibya Prakash Rai, Lalrinthara Pachuau, N. Surajkumar Singh, Shivraj Gurung and Lalhriatzuala

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Abstract

This study presents theoretical investigations of a 2 × 2 × 2 supercell structure of Cu₃Nb_1−XV_XS₄ (X = 0.00, 0.25, 0.50, 0.75, 1.00) for optoelectronic and thermoelectric applications within DFT. Formation energy calculation reveals the energetical favourability of predicted compounds under chemical substitution. Electronic properties are investigated to comprehend the effect of V substitution on the Nb site. Results are then correlated with optical and thermoelectric properties. The study reveals a reduction in energy band gap with enhanced optical absorption coefficient in the order of 10⁵ cm⁻¹ and maximum ZT = 0.83 at 1100 K for certain substitution levels, revealing prospects of the investigated supercell for potential optoelectronic and thermoelectric devices. Systematic investigation into supercells’ properties is expected to provide a relevant approach towards future investigations on doping or chemical substitutional research.

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化学取代增强Cu3Nb1−XVXS4的光学和热电性质：DFT方法

本研究对Cu3Nb1−XVXS4 （X = 0.00, 0.25, 0.50, 0.75, 1.00）的2 × 2 × 2超级单体结构在DFT中的光电和热电应用进行了理论研究。生成能计算揭示了预测化合物在化学取代作用下的能量优势。研究了电子性质，以了解V取代对Nb位的影响。然后将结果与光学和热电性质相关联。研究表明，在一定取代能级下，能隙减小，光吸收系数提高到105 cm−1数量级，在1100 K时ZT最大值为0.83，揭示了所研究的超级单体用于潜在光电和热电器件的前景。对超级细胞性质的系统研究有望为未来的掺杂或化学取代研究提供相关的方法。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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