Improvement of efficiency and stability of perovskite solar cells using CTF-0 and combination with anthracene: A computational study

Abstract

The present study investigates the effect of adding one, two, and three anthracene molecules into the CTF-0 molecule, acting as an organic hole-transport material, on the stability, efficiency, photovoltaic properties, and charge transfer in perovskite solar cells. To achieve this, the most suitable computational function was selected by performing Density Functional Theory (DFT) level calculations after studying the absorption spectrum of the CTF-0 molecule and comparing it with experimental results. Features such as the energy bandgap, charge transitions, oscillator strength, absorption spectra, dipole moment, binding energy, density of states, light-harvesting efficiency, fill factor, open-circuit voltage, power conversion efficiency, and other related factors were evaluated upon adding the anthracene molecule to the reference molecule. The results indicated significant improvements in the photovoltaic properties of the cells with the new molecules. Notably, enhancements in the absorption spectra, binding energy values, and other optical properties were observed compared to the reference molecule. To validate these results, further analyses such as density of states and transition density matrix were conducted. The power conversion efficiency (PCE) results were reported as follows: for R 31.38 % in the gas phase and 29.57% in the presence of a solvent; ANT1, 28.88% in the gas phase and 27.07% in the presence of a solvent; for ANT2, 28.20% in the gas phase and 25.93% in the presence of a solvent; and for ANT3, 27.29% in the gas phase and 24.80% in the presence of a solvent. Ultimately, the results suggest that the newly derived molecules hold strong potential for optimizing perovskite solar cell performance.