WEB Screening of suitable hole transport materials with porphyrin-based organic small molecules for perovskite solar cell applicationThursday (24.09.2020) 11:50 - 12:05 M: Modelling and Simulation 1 Part of:
Perovskite solar cells (PSCs) have emerged as one of the most outstanding solar cell in terms of power conversion efficiency (PCE) as high as 25.2%. However, developing novel hole transport materials (HTMs) to replace Spiro-OMeTAD is required to enhance the stability and efficiency of PSCs. Here, we present DFT calculations combined with the Marcus theory to investigate the electronic and charge transport properties of porphyrin-based HTMs and device performance containing these materials. Based on the calculated highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy level of reference molecules, we screened molecules which can be suitable alternatives to Spiro-OMeTAD. Among them, tetraphenylporphyrin (TPP) shows the most promising properties which are relatively low HOMO and high LUMO energy level that facilitate comparably high open-circuit voltage and low reorganization energy and high transfer integral ensuring high hole mobility. TPP was synthesized and utilized as a HTM in solar cell device. Interestingly, the PCE of TPP was shown to be comparable to that of spiro-OMeTAD. Here we proposed new strategy to develop novel organic small molecules as HTMs by DFT calculation for stable and efficient PSCs and showed TPP may become one of promising alternatives to Spiro-OMeTAD.