<p>In this work, a comprehensive analysis was performed on the perovskite solar cells (PSCs) considering MoS₂ as the electron transport layer. For the initial calculations, numerical simulations obtained through SCAPS-1D were matched with experimental results. Further, multi-faceted exploration of material parameters was performed to obtain better performing PSC device. Electron affinity values of MoS₂ layer were varied to obtain an optimum value to quantify its n-type behaviour. Furthermore, the impact of charge density and thickness of MoS₂, Spiro-OMeTAD, thickness of perovskite layer, interface engineering of perovskite/charge transport layers and temperature were investigated in detail. Incorporation of optimized parameters has resulted in an improved device with <i>J</i>_sc, <i>V</i>_oc, FF and <i>η</i> values as 23.7 mA cm⁻², 1.15 V, 83.04 and 22.76%, respectively. To ensure higher stability, MoTe₂ and WSe₂ as hole transport layers were also investigated in this work. The obtained results point to the applicability of these HTLs as an optimum replacement for the commonly employed transport layers. Analysis conducted in this work provides a pathway to explore prospective options for improving the efficiency and sustainability of PSCs for commercial applications.</p>