Shallow Acceptor Doping Engineering for High‐Performance P‐Coronene Organic Solar Cells: Insights From Density Functional Theory‐Derived SCAPS Simulations

The impact of shallow acceptor doping on p‐coronene (L2)‐based organic solar cells was investigated using SCAPS‐1D simulations with DFT‐derived parameters. Acceptor density ( N _a ) was varied from 1 × 10 ¹² to 1 × 10 ²³  cm ⁻³ , and current density–voltage characteristics were analyzed. The photovoltaic parameters reveal three distinct doping regimes. In the low‐doping regime ( N _a  ≤ 10 ¹⁶  cm ⁻³ ), device performance remains nearly unchanged, with J _sc  ≈ 19.34 mA cm ⁻² , V _oc  ≈ 0.787 V, FF ≈ 54%, and η  ≈ 8.22%. Above 10 ¹⁷  cm ⁻³ , V _oc and FF increase monotonically while J _sc stays above 15 mA cm ⁻² up to 10 ²²  cm ⁻³ , leading to continuous efficiency improvement. At the highest doping (10 ²³  cm ⁻³ ), J _sc drops to ~1.49 mA cm ⁻² , but gains in V _oc (1.07 V) and FF (80.2%) yield a maximum efficiency of 12.83%. For N _a  ≥ 10 ¹⁷  cm ⁻³ , a power‐law dependence ( η ∝ N ^0.37 ) is observed. The optimum doping concentration is 10 ²²  cm ⁻³ , achieving η  = 12.02%, J _sc = 14.96 mA cm ⁻² , V _oc = 1.01 V, and FF = 79.58%. These results demonstrate that controlled shallow acceptor doping is an effective strategy to simultaneously enhance V _oc and FF while maintaining high photocurrent, providing guidelines for optimizing high‐performance coronene‐based organic solar cells.