The promising role of doped h-BANDs for solar cells application: A DFT study

Within this research, the possibility of using hexagonal boron nitride quantum dots (HBNQDs) and edgefunctionalized h-BNQDs (EFHBNQDs) as hole transport materials (HTMs) was explored in perovskite solar cells (PVSCs). The performance, hole mobility (HM), hole reorganization energy (lambda h), exciton binding energy (Eb), light harvesting efficiency (LHE) and solubility of these HTMs were investigated to determine their suitability. Based on the results, in contrast with Spiro-OMeTAD that is commonly used as an HTM in PVSCs, these HTMs had a greater HM. Also, their fill factor and open circuit voltage were computed to be suitable, similar to those of MAPbI3-based PVSCs. Thanks to their high performance, small lambda h and high solubility, H-BNQD-SCH3 were considered to be the most ideal HTMs.