Мақола

First principles insights into the electronic, optical, and thermoelectric properties of Cu2ZnSnS4 for energy conversion applications

Zahid UllahDepartment of Physics, Islamia College University, Peshawar, PakistanMuhammad Amir KhanFaculty of Physical and Numerical Sciences, Qurtuba University of Science and Information Technology, Peshawar, PakistanSattam Al OtaibiDepartment of Electrical Engineering, College of Engineering, Taif University, P.O. Box 11099, 21944 Taif, Saudi ArabiaKhaled AlthubeitiDepartment of Chemistry, College of Science, Taif University, P.O. BOX. 110, 21944 Taif, Saudi ArabiaMukhlisa SoliyevaDepartment of Physics, National Pedagogical University of Uzbekistan, Tashkent, UzbekistanNoureddine ElboughdiriChemical Engineering Department, College of Engineering, University of Ha’il, P.O. Box 2440, Ha’il 81441, Saudi ArabiaFazal RaziqSchool of Physics and Electrical Energy Engineering, Chuxiong Normal University, PR China

Results in Physicsjournal2025en

ABI

Аннотация

• DFT-based FP-LAPW study of kesterite Cu 2 ZnSnS 4 using WIEN2k code. • Optimized structure confirms stable tetragonal symmetry and mixed bonding. • TB-mBJ results show a direct 1.0 eV band gap ideal for solar absorbers. • Strong optical absorption (10 4 –10 5 cm −1 ) supports efficient light harvesting. • Thermodynamic analysis shows stability and predictable heat capacity trend. • BoltzTraP transport data reveal high Seebeck and good electrical conductivity. • CZTS shows potential for photovoltaic and thermoelectric energy conversion. The quaternary chalcogenide Cu 2 ZnSnS 4 (CZTS), a kesterite-type semiconductor, has been comprehensively investigated using density functional theory (DFT) within the FP-LAPW method as implemented in WIEN2k. Structural optimization confirms tetragonal symmetry with stable bonding arising from mixed covalent–ionic interactions between Cu–S, Zn–S, and Sn–S, as revealed by charge density analysis. The electronic band structure, refined using the Tran–Blaha modified Becke–Johnson (TB-mBJ) potential, demonstrates a direct band gap of 1.0 eV at the Γ-point, aligning well with the optimal range for single-junction photovoltaic absorbers. Optical spectra derived from the frequency-dependent dielectric function indicate a static dielectric constant ε 1 (0) ≈ 6–8, strong absorption (10 4 –10 5 cm −1 ) above the band edge, confirming its suitability for efficient light harvesting. Thermodynamic analysis predicts stable behavior with increasing temperature, where Gibbs free energy decreases, heat capacity (Cv) approaches the Dulong–Petit limit, and entropy increases monotonically. Transport calculations based on BoltzTraP reveal favorable thermoelectric parameters, including high Seebeck coefficients and good electrical conductivity, yielding an appreciable thermoelectric figure of merit (ZT). Overall, the synergistic combination of a direct optimal band gap, strong light absorption, stable bonding, and promising thermoelectric response establishes CZTS as a viable candidate for photovoltaic devices and energy conversion applications.

Ҳали таржима қилинмаган

Мавзулар

Chalcogenide Semiconductor Thin Films Advanced Thermoelectric Materials and Devices Heusler alloys: electronic and magnetic properties

Идентификаторлар

DOI: 10.1016/j.rinp.2025.108561

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