Design and Modeling of CdGa2Te4 and ZnGa2Te4 Chalcogenide Compound-Based Photovoltaic Devices: A DFT Study along with SCAPS-1D Simulation
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| Format: | Preprint |
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2025
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| _version_ | 1866918163601424384 |
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| author | Rifat, Md Hasan Shahriar Khan, Tanvir Shourov, Md Arafat Hossain Sayed, Md Sahat Bin Islam, Md Saiful |
| author_facet | Rifat, Md Hasan Shahriar Khan, Tanvir Shourov, Md Arafat Hossain Sayed, Md Sahat Bin Islam, Md Saiful |
| contents | The electronic and optical properties of CdGa2Te4 and ZnGa2Te4 were studied using first-principles DFT calculations. Band gaps were calculated using the GGA-PBESol functional. Both materials show promise for photovoltaic applications because of their large, near-unity absorption efficiencies (10^4 cm^-1) in the visible region. They exhibit low exciton binding energies (18.85-26.81 meV), large Bohr radii (23-34.3 Angstrom), and moderate exciton temperatures (218-311 K), which are favorable for photovoltaic applications. Their performance as solar cells was simulated using the SCAPS-1D tool for thin-film devices with Pt/CdS/CdGa2Te4/Cu2O/Ti and Pt/CdS/ZnGa2Te4/Cu2O/Ti structures. We investigated the effects of layer thickness, donor and acceptor concentrations (shallow donors/acceptors), and defect density on device performance. The ideal absorber thickness for XGa2Te4 (X = Cd, Zn) was found to be 1000-1800 nm, and the CdS buffer layer around 100 nm. To obtain an efficiency above 20%, the defect density in the CdGa2Te4 and ZnGa2Te4 absorber layers should be kept below 1.772 x 10^13 cm^-3. The best simulations show efficiencies of 18.46% and 17.35% for CdGa2Te4- and ZnGa2Te4-based solar cells, respectively. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2510_05424 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Design and Modeling of CdGa2Te4 and ZnGa2Te4 Chalcogenide Compound-Based Photovoltaic Devices: A DFT Study along with SCAPS-1D Simulation Rifat, Md Hasan Shahriar Khan, Tanvir Shourov, Md Arafat Hossain Sayed, Md Sahat Bin Islam, Md Saiful Materials Science The electronic and optical properties of CdGa2Te4 and ZnGa2Te4 were studied using first-principles DFT calculations. Band gaps were calculated using the GGA-PBESol functional. Both materials show promise for photovoltaic applications because of their large, near-unity absorption efficiencies (10^4 cm^-1) in the visible region. They exhibit low exciton binding energies (18.85-26.81 meV), large Bohr radii (23-34.3 Angstrom), and moderate exciton temperatures (218-311 K), which are favorable for photovoltaic applications. Their performance as solar cells was simulated using the SCAPS-1D tool for thin-film devices with Pt/CdS/CdGa2Te4/Cu2O/Ti and Pt/CdS/ZnGa2Te4/Cu2O/Ti structures. We investigated the effects of layer thickness, donor and acceptor concentrations (shallow donors/acceptors), and defect density on device performance. The ideal absorber thickness for XGa2Te4 (X = Cd, Zn) was found to be 1000-1800 nm, and the CdS buffer layer around 100 nm. To obtain an efficiency above 20%, the defect density in the CdGa2Te4 and ZnGa2Te4 absorber layers should be kept below 1.772 x 10^13 cm^-3. The best simulations show efficiencies of 18.46% and 17.35% for CdGa2Te4- and ZnGa2Te4-based solar cells, respectively. |
| title | Design and Modeling of CdGa2Te4 and ZnGa2Te4 Chalcogenide Compound-Based Photovoltaic Devices: A DFT Study along with SCAPS-1D Simulation |
| topic | Materials Science |
| url | https://arxiv.org/abs/2510.05424 |