“…However, the chemical incompatibility existing at the Sb 2 (S, Se) 3 /oxide interface induces the high density of undercoordinated/dangling bonds at the interface, which in turn accelerates the (trap-assisted) interface recombination, and contributes to a significant loss in the device performance (particularly in V oc ). ,− This chemical incompatibility has often been ignored in most of the simulation works on Sb 2 (S, Se) 3 PV and is the primary reason for the PCE values claimed by previous simulation works not aligning well with the experiments. − Bearing this fact in mind, we have restrained from using oxide-based ETL and HTL materials in this simulation work. ETL and HTL materials based on chalcogenides (e.g., ZnSe, MoS 2 , WS 2 , CuSbS 2 , and MnS), halides (e.g., CuI), or thiocyanates (e.g., CuSCN) coordinate strongly with Sb 2 (S, Se) 3 , facilitating an efficient charge transport across the Sb 2 (S, Se) 3 /ETL and Sb 2 (S, Se) 3 /HTL interfaces. ,− Recently, there has been growing interest and surge in experimental investigations to find alternatives for the CdS and Spiro-OMeTAD layer. In particular, MnS has shown promising results as an HTL in Sb 2 (S, Se) 3 devices.…”