Exploring the Multifaceted Nature of $$\mathbf{T}\mathbf{a}{\mathbf{C}\mathbf{u}}_{3}{\mathbf{\rm X}}_{4}\left(\mathbf{\rm X}=\mathbf{S},\mathbf{S}\mathbf{e},\mathbf{T}\mathbf{e}\right)$$ Materials: A DFT Study Revealing Promising Structural, Optoelectronic, Thermodynamic and Thermoelectric Properties

Tauqeer, Muhammad; Mubashir, Muhammad; Khan, Dilbar; Saeedi, Ahmad M.; Althomali, Raed H.; Solre, Gideon F. B.; Mazhar, Muhammad Ehsan; Alghamdi, Majed M.; El-Zahhar, Adel A.; Asif, Sana Ullah; Iqbal, Muhammad Asif

doi:10.1007/s10904-024-03297-9

J Inorg Organomet Polym

2024

DOI: 10.1007/s10904-024-03297-9

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Exploring the Multifaceted Nature of $$\mathbf{T}\mathbf{a}{\mathbf{C}\mathbf{u}}_{3}{\mathbf{\rm X}}_{4}\left(\mathbf{\rm X}=\mathbf{S},\mathbf{S}\mathbf{e},\mathbf{T}\mathbf{e}\right)$$ Materials: A DFT Study Revealing Promising Structural, Optoelectronic, Thermodynamic and Thermoelectric Properties

Muhammad Tauqeer,

Muhammad Mubashir,

Dilbar Khan

et al.

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A comprehensive investigation of optoelectronic and thermoelectric attributes of VCu₃X₄ (X = S,Se,Te) compounds for renewable energy applications

Tauqeer,

Mubashir,

Ali

et al. 2024

Phys. Scr.

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Research on sustainable, environmentally friendly power sources aims to address potential energy issues caused by the decreasing availability of renewable resources. The V-series compounds are considered the most promising materials for the next generation because they are ecologically friendly. In the present work, we used First-Principle computation to investigate the structural, mechanical, optical, electronic, thermodynamic, and thermoelectric attributes of VCu₃X₄ (X=S,Se,Te) compounds using Density Functional Theory (DFT). First, we applied the PBE-GGA method to calculate the lattice constants, which were found to be 5.437 Å, 5.669 Å, and 5.954 Å for VCu₃S₄, VCu₃Se₄, and VCu₃Te₄, respectively. We thoroughly examined the binding energy to assess the structural stability of VCu₃X₄ compounds, revealing the thermodynamical stability of the uunder-study compounds. Furthermore, mechanical stability was confirmed using elastic stiffness constants, satisfying the Born-Stability criteria (C_44<0). Pugh’s and Poisson’s ratios, along with the Cauchy pressure, indicated ductile behavior in all compounds except VCu₃S₄, which exhibited brittle characteristics. The compounds demonstrate significant optical conductivity and absorption coefficients, with VCu₃Te₄ being particularly responsive to intense photon streams due to its smaller band gap of 0.57 eV, while VCu₃S₄ and VCu₃Se₄ have band gaps of 1.01 eV and 0.88 eV, respectively. We assessed the electronic properties by examining the band structure and the total and partial density of states (TDOS/PDOS), which illustrated that the under studied compounds have indirect band gaps of 1.01 eV (VCu₃S₄), 0.88 eV (VCu₃Se₄), and 0.57 eV (VCu₃Te₄). Using BoltzTraP coding, we evaluated the Seebeck coefficient, electrical and thermal conductivity, and power factor, demonstrating that VCu₃Te₄, with its small energy gap, is particularly promising for high-temperature thermoelectric and optoelectronic applications.

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A comprehensive investigation of optoelectronic and thermoelectric attributes of VCu₃X₄ (X = S,Se,Te) compounds for renewable energy applications

Tauqeer,

Mubashir,

Ali

et al. 2024

Phys. Scr.

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show abstract

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Cited by 1 publication

References 72 publications

A comprehensive investigation of optoelectronic and thermoelectric attributes of VCu₃X₄ (X = S,Se,Te) compounds for renewable energy applications

A comprehensive investigation of optoelectronic and thermoelectric attributes of VCu₃X₄ (X = S,Se,Te) compounds for renewable energy applications

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Cited by 1 publication

References 72 publications

A comprehensive investigation of optoelectronic and thermoelectric attributes of VCu3X4 (X = S,Se,Te) compounds for renewable energy applications

A comprehensive investigation of optoelectronic and thermoelectric attributes of VCu3X4 (X = S,Se,Te) compounds for renewable energy applications

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A comprehensive investigation of optoelectronic and thermoelectric attributes of VCu₃X₄ (X = S,Se,Te) compounds for renewable energy applications

A comprehensive investigation of optoelectronic and thermoelectric attributes of VCu₃X₄ (X = S,Se,Te) compounds for renewable energy applications