铜基钙钛矿上过渡金属 (TM) 取代的 DFT 分析:界面热性能和能量的结构、电子和热物理性质

IF 2.3 3区 化学 Q3 CHEMISTRY, PHYSICAL International Journal of Quantum Chemistry Pub Date : 2024-10-12 DOI:10.1002/qua.27500
Zeesham Abbas, Shafaat Hussain Mirza, Amna Parveen, Muhammad Aslam, Anatoly Zatsepin, Abdelmohsen A. Nassani
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引用次数: 0

摘要

目前的研究采用第一原理 DFT(密度泛函理论)计算,考察了过渡金属置换对铜基瑀 TMCu3Se4(TM = Nb/Ta/V)的结构、热力学和热电性能的影响。本研究利用 PBE 广义梯度近似(GGA)模型计算所研究的铜基瑀的基本性质。对能带结构的深入研究表明,这些瑀是具有间接能带隙的半导体化合物。从计算得到的能带结构可以推断,NbCu3Se4、TaCu3Se4 和 VCu3Se4 的带隙值分别为 1.67、1.77 和 1.05 eV。NbCu3Se4、TaCu3Se4 和 VCu3Se4 的 ZT e $$ {\mathrm{ZT}}_e $$ 值分别为 0.661、0.998 和 0.996。这些数值使它们非常适合用于热电(TE)设备。热长石氧化物 TMCu3Se4(TM = Nb/Ta/V)的热电特性表明,这些材料在能源相关应用方面具有广阔的发展前景。热力学特性分析表明,基于 Cu0 的 Chalcogenide 材料 TMCu3Se4 (TM = Nb/Ta/V)具有显著的热稳定性。
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DFT Analysis of Transition Metal (TM) Substitutions on Cu-Based Chalcogenides: Structural, Electronic, and Thermophysical Properties for Interface Thermal Performance and Energy

The current investigation employs first-principles DFT (density functional theory) calculations to examine the influence of transition metal replacements on the structural, thermodynamic, and thermoelectric properties of Cu-based chalcogenides TMCu3Se4 (TM = Nb/Ta/V). The PBE-generalized gradient approximation (GGA) model is utilized to compute the fundamental properties of Cu-based chalcogenides under study. A thorough examination of the energy band structures indicates that these chalcogenides are semiconductor compounds with indirect energy bandgaps. We can infer from the calculated energy band structures that the bandgap values are 1.67, 1.77, and 1.05 eV for NbCu3Se4, TaCu3Se4, and VCu3Se4, respectively. The ZT e $$ {\mathrm{ZT}}_e $$ values for NbCu3Se4, TaCu3Se4, and VCu3Se4 are 0.661, 0.998, and 0.996, respectively. These values make them highly appropriate for usage in thermoelectric (TE) devices. The thermoelectric characteristics of pyrochlore oxides TMCu3Se4 (TM = Nb/Ta/V) suggest that these materials have promising potential for energy-related applications. The analyzed thermodynamic properties demonstrate that the Cu0based chalcogenide materials TMCu3Se4 (TM = Nb/Ta/V) exhibit a notable level of thermal stability.

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来源期刊
International Journal of Quantum Chemistry
International Journal of Quantum Chemistry 化学-数学跨学科应用
CiteScore
4.70
自引率
4.50%
发文量
185
审稿时长
2 months
期刊介绍: Since its first formulation quantum chemistry has provided the conceptual and terminological framework necessary to understand atoms, molecules and the condensed matter. Over the past decades synergistic advances in the methodological developments, software and hardware have transformed quantum chemistry in a truly interdisciplinary science that has expanded beyond its traditional core of molecular sciences to fields as diverse as chemistry and catalysis, biophysics, nanotechnology and material science.
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