A Theoretical Study on Non-Leaded Sr3NCl3 Perovskite through SCAPS-1D Using DFT-Derived Properties

A3MX3 perovskite-like materials hold immense potential as next-generation solar cell (SC) absorbers driven by remarkable structural, electronic, and optical properties. These properties are particularly advantageous for achieving efficient and affordable SC applications. This study employed the Density Functional Theory (DFT) technique to precisely determine some critical characteristics of $\mathbf{S r}_{3} \mathbf{N C l}_{3}$. Leveraging the insights gained from DFT calculations, the derived parameters were then incorporated into the SCAPS-1D simulation framework. A novel device architecture was proposed for simulation, featuring $\mathbf{S r}_{3} \mathbf{N C l}_{3}$ as the absorber layer, $\mathbf{S n S}_{2}$ as the electron transport layer (ETL), Spiro-OMeTAD as the hole transport layer (HTL), and FTO serving as the transparent conductive oxide (TCO). To optimize device performance, a parametric sweep was conducted, systematically varying parameters like absorber thickness, defect density, parasitic resistances, temperature effects, and back contact materials. The simulation results revealed a promising device performance with an open-circuit voltage ($\mathrm{V}_{O C}$) of $\mathbf{0. 8 4} \mathbf{~ V}$, a short-circuit current density $\left(J_{S C}\right)$ of $38.39 \mathrm{~mA} / \mathrm{cm}^{2}$, a fill factor (FF) of $\mathbf{7 4. 0 9 \%}$, and an impressive power conversion efficiency (PCE) of $\mathbf{2 3. 9 6 \%}$. This combined DFT and SCAPS-1D approach lays the pathway for the advancement of $\mathbf{S r}_{3} \mathrm{NCl}_{3}$-based SCs, paving the way for improved performance and efficiency in photovoltaic technologies.