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This study presents a detailed analysis of the electronic, optical, and photovoltaic properties of a 2D prototype WTe₂ structure using Density Functional Theory (DFT) and device simulations with SCAPS-1D. The DFT calculations, performed using the CASTEP code, employ the Full Potential Linearized Augmented Plane Wave (FPLAPW) method, providing accurate insights into the band structure, density of states (DOS), dielectric function, refractive index, reflectivity, absorption, optical conductivity, loss function and X-Ray diffraction properties of the material. The simulated solar cell device structure consists of a multi-layer configuration, where the thickness of the absorber layer, the carrier concentration, and the inclusion of a RbGeI3 layer were varied to assess their influence on device performance. Our findings reveal that for an optimal carrier concentration of 1018 cm−3 and an absorber layer thickness of less than 1 μm, the power conversion efficiency (PCE) exceeds 31% with an open-circuit voltage (Voc) of 0.76 V, a short-circuit current density (Jsc) of 48 mA/cm2, and a fill factor (FF) of 84.91%. The incorporation of the HTL significantly enhances the current density (Jsc), open-circuit voltage (Voc), and quantum efficiency (QE). These results highlight the promising potential of WTe2 for high-performance thin-film photovoltaic (PV) applications.

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Breaking New Ground in Photovoltaics: Exploring Novel 2D Materials for High-Efficiency Solar Cells Through DFT Calculations and SCAPS Simulations

  • 会议论文

  • 发表日期：

    2025年

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  • Halima Charkaoui,
  • Kaoutar Elgoumiri,
  • Mohammed Khenfouch,
  • Abdelaziz Labrag,
  • Mustapha Bghour,
  • Mohamed Baiboud,
  • Assia Chouchna

摘要

This study presents a detailed analysis of the electronic, optical, and photovoltaic properties of a 2D prototype WTe₂ structure using Density Functional Theory (DFT) and device simulations with SCAPS-1D. The DFT calculations, performed using the CASTEP code, employ the Full Potential Linearized Augmented Plane Wave (FPLAPW) method, providing accurate insights into the band structure, density of states (DOS), dielectric function, refractive index, reflectivity, absorption, optical conductivity, loss function and X-Ray diffraction properties of the material. The simulated solar cell device structure consists of a multi-layer configuration, where the thickness of the absorber layer, the carrier concentration, and the inclusion of a RbGeI3 layer were varied to assess their influence on device performance. Our findings reveal that for an optimal carrier concentration of 1018 cm−3 and an absorber layer thickness of less than 1 μm, the power conversion efficiency (PCE) exceeds 31% with an open-circuit voltage (Voc) of 0.76 V, a short-circuit current density (Jsc) of 48 mA/cm2, and a fill factor (FF) of 84.91%. The incorporation of the HTL significantly enhances the current density (Jsc), open-circuit voltage (Voc), and quantum efficiency (QE). These results highlight the promising potential of WTe2 for high-performance thin-film photovoltaic (PV) applications.