DFT insight of methoxy diphenylamine-substituted carbazole derivatives as hole transport material for efficient perovskite and organic solar cell

Abstract A series of thiophene bridged donor molecules (Pph-M1 to Pph-M5) have been developed by adapting the end capped alteration strategy. Five different acceptor groups have been substituted using thiophene as a bridging group. The designed geometries have been optimized and various analysis have been performed using CAM-B3LYP 631-G (d, p) method. Optical and photovoltaic characteristics of all the developed molecules have been investigated by performing Frontier molecular orbital analysis that determines the charge transfer that occurs within the newly planned systems. Moreover, density of state (DOS) analysis was also computed. These analysis suggests the contribution of individual fragments of the devised chromophores in formation of HOMO and LUMO. The developed molecules have exhibited reduced band gap values from 3.28–4.02 eV while the reference molecule being with the higher band gap of 5.87 eV. Further, absorption analysis were performed and the spectra for all the investigated molecules have been obtained showing an increased λ max values than the reference molecule (Pph-M). Dipole moment ( μ ), light harvesting energy (LHE), reorganization energy (RE) and open circuit voltage (V oc ) of the studied molecules are also evaluated and the outcomes suggest that our designed molecules withhold outstanding electronic and opto-electronic properties and can be used as propitious donor material for application in future efficient organic solar cell.