阿尔法硫化铜和硒化铜的电子、弹性和热电性能的相关性

IF 1.9 Q2 MATHEMATICS, INTERDISCIPLINARY APPLICATIONS

Computation Pub Date : 2023-11-17 DOI:10.3390/computation11110233

Moshibudi Ramoshaba, T. Mosuang

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引用次数: 0

摘要

本文采用广义梯度近似的全电势全电子密度泛函法，研究了立方硫化铜和硒化铜的电子、弹性和热电传输特性的相关性。电子能带结构和状态密度表明这两种材料都具有零能带隙的金属特性。弹性特性计算表明，Cu2S 和 Cu2Se 材料都很坚硬，体积与剪切模量比分别为 0.35 和 0.44。热电传输特性是采用波尔兹曼传输方法估算的。塞贝克系数、电导率、热导率和功率因数都表明，α-Cu2S 具有潜在的 p 型传导性，而 α-Cu2Se 具有 n 型传导性。

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Correlations of the Electronic, Elastic and Thermo-Electric Properties of Alpha Copper Sulphide and Selenide

A full potential all-electron density functional method within generalized gradient approximation is used herein to investigate correlations of the electronic, elastic and thermo-electric transport properties of cubic copper sulphide and copper selenide. The electronic band structure and density of states suggest a metallic behaviour with a zero-energy band gap for both materials. Elastic property calculations suggest stiff materials, with bulk to shear modulus ratios of 0.35 and 0.44 for Cu2S and Cu2Se, respectively. Thermo-electric transport properties were estimated using the Boltzmann transport approach. The Seebeck coefficient, electrical conductivity, thermal conductivity and power factor all suggest a potential p-type conductivity for α-Cu2S and n-type conductivity for α-Cu2Se.

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来源期刊

Computation Mathematics-Applied Mathematics

CiteScore

3.50

自引率

4.50%

发文量

201

审稿时长

8 weeks

期刊介绍： Computation a journal of computational science and engineering. Topics: computational biology, including, but not limited to: bioinformatics mathematical modeling, simulation and prediction of nucleic acid (DNA/RNA) and protein sequences, structure and functions mathematical modeling of pathways and genetic interactions neuroscience computation including neural modeling, brain theory and neural networks computational chemistry, including, but not limited to: new theories and methodology including their applications in molecular dynamics computation of electronic structure density functional theory designing and characterization of materials with computation method computation in engineering, including, but not limited to: new theories, methodology and the application of computational fluid dynamics (CFD) optimisation techniques and/or application of optimisation to multidisciplinary systems system identification and reduced order modelling of engineering systems parallel algorithms and high performance computing in engineering.