Abstract
Abstract
This study investigates the double-perovskite hydride K
2
MnTlH
6
as a promising and previously unexplored absorber for perovskite solar cells (PSCs) using the SCAPS-1D simulator. Key parameters including the electron-transport layer (WS
2
), hole-transport layer (CBTS), absorber thickness, defect density, and doping concentration are systematically optimized. Results show that WS₂ and CBTS provide favorable band alignment and efficient carrier extraction, enhancing the open-circuit voltage (V
OC
), short-circuit current density (J
SC
), fill factor (FF), and overall power conversion efficiency (PCE). Interfacial defect densities at the WS
2
/K
2
MnTlH
6
and K
2
MnTlH
6
/CBTS interfaces are analyzed to elucidate recombination and charge-transfer behavior. Additional evaluations of series resistance, shunt resistance, and operating temperature assess device performance under realistic conditions. The optimized configuration achieves a V
OC
of 1.13 V, J
SC
of 34.74 mA/cm², FF of 83.56%, and a PCE of 29.41%, confirming K
2
MnTlH
6
as a strong candidate for next-generation, environmentally friendly PSCs.