Experimental and theoretical investigation of electronic and optical properties of CuAlxGa1−xTe2

• Published in: Chemical physics letters Vol. 807; p. 140086
• Main Authors: Kassaa, A., Benslim, N., Otmani, A., Bechiri, L., Shankar, A., Aly, Abeer E.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 16.11.2022
• Subjects: Chalcopyrite; CuAlxGa1−xTe2; CuGaTe2; Density functional theory; Solar cells; Solar cells; CuAlxGa1−xTe2; Density functional theory; Chalcopyrite; CuGaTe2
• ISSN: 0009-2614; 1873-4448
• DOI: 10.1016/j.cplett.2022.140086

[Display omitted] •Due to their high optical absorption coefficient and tunable direct band gap CuInSe2 and Cu(In,Ga)Se2 are frequently used as absorber materials in solar applications.•The ground-state properties of CuAlxGa1-xTe2 alloys were studied using a quantum mechanical modeling technique based on an efficient semi-relativistic variant of the FP-LAPW method within the DFT.•Additionally, the structure, band structure, and density of states of CuAlxGa1-xTe2 chalcopyrite materials with (x = 0, 0.5, and 1) have been calculated using the full potential linear augmented plane wave (FP-LAPW) approach. The WIEN2K code uses the density functional theory (DFT) to put this strategy into practice.•According to the XPS study, the inserted Al atoms effectively replaced the Ga atoms in the CuAlxGa1−xTe2 lattice. However, all of the deposited films had a high absorption coefficient in the visible range, indicating their applicability for solar cell applications.•Our predicted band gap value is lower than the experimental value. This type of underestimation is a well-known feature of DFT since it does not account for phonon scattering in the band structure. The CuAlxGa1−xTe2 powders used in this study were made by planetary ball milling the source element powders (Cu, Al, Ga and Te). All of the produced powders and thin films were polycrystalline, with a tetragonal chalcopyrite structure with (112) orientation, according to XRD analysis. The structural and electronic features of the CuAlxGa1−xTe2 semiconductors were predicted using ab initio calculations based on Density Function Theory (DFT). The acquired results demonstrated that once the Al concentration increased, the lattice parameters and energy band gap changed in a way that was consistent with the experimental data.