Investigation of Structural, Optoelectronic and Photovoltaic Performance of Cu₂SnS₃ Compound: Combined DFT and SCAPS-1D Simulations
DOI:
https://doi.org/10.26565/2312-4334-2026-2-28Keywords:
Cu₂SnS₃, FP-LAPW, LDA, TB-mBJ U, Photovoltaic cellsAbstract
Evaluating the structural, optoelectronic, and photovoltaic performance of the Cu₂SnS₃ compound is essential for the development of materials for solar energy. This ternary chalcogenide semiconductor stands out for its strong potential in photovoltaic applications, thanks to its broad light-absorbing range and chemical stability. In this paper, we have examined the structural and optoelectronic properties of copper-based ternary semiconductors, specifically those in the Cu₂SnS₃ compound, and their effectiveness in photovoltaic applications. Since there is significant variation in previous studies on the band gap values (0.65-1.35 eV), an attempt was made to find an appropriate approximation for studying this type of compound. The structural properties were investigated using both the Perdew-Burke-Ernzerhof (PBE) form of the generalized gradient approximation (GGA) and the local density approximation (LDA), allowing a comparative assessment of the effects of different exchange-correlation functionals on the material’s structure. Given the important influence that Cu delectrons play in determining their electronic properties, as shown by the results obtained when using different exchange correlation energy functionals. The combined function of the Becke-Johnson potential, modified by Tran and Blaha, and the Hubbard potential (TB-mBJ+U) was employed to systematically optimize the calculated anion displacement. The calculations yielded the band gap values. The semiconductor quasiparticle is 0.7 eV in the monoclinic structure (m-CTS; SG: Cc), and that of the orthorhombic structure (gold-CTS; SG: Imm2) is 0.73 eV, which is largely consistent with experimental values. The study of optical properties, including the dielectric function, also revealed the reflectance, absorption coefficient, and refractive index of the Cu₂SnS₃ compound in its two phases. The latter is considered a promising candidate in optoelectronic applications. To verify this, we used the SCAPS program, and the results were good. When this compound is used as an absorbent layer in a photovoltaic cell, the current density (Jsc) increases, peaking at a thickness of 800 nm.
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