Development of non-fused acceptor materials with 3D-Interpenetrated structure for stable and efficient organic solar cells

Abstract

The modification of end-capped acceptors of a molecule is an efficient strategy for novel solar cells. In this line, we have tailored and explored eight novel molecules for possible application in photovoltaics. Further, a neat and clean light absorption spectrum has been recorded for designed molecules (T1-T8) in the organic solvent. The lower values of excitation energy of novel molecules help in easy excitation and dissociation of excitation in the excited state. Moreover, the mobility in the active layer of electron and hole of solar cell is high, which is seen in T1 to T8 molecules. Overall, the geometric and physiochemical analysis highlights the high performance of tailored molecules of solar cells. The density functional theory (DFT) calculations were used to estimate FMO analysis, Electrostatic-Potential (ESP), Density of States (DOS) graphs, Reorganizational Energy, photovoltaic properties, and charge transmission investigation. Engineered particles have greater and identical optoelectronic properties than synthetic reference molecules. T5 has emerged as the best candidate among all the molecules studied because of its talented photovoltaic properties, which contain the minimum bandgap (1.99 eV), the mobility of electrons, and hole are (λe = 0.0112 eV), (λh = 0.0101 eV), respectively. These materials showed a lower binding energy (Eb = 0.48 eV), and are highly red-shifted in absorption spectrum i.e. 798.55 nm (in gas), while 820.49 nm in chloroform. Moreover, these materials also presented a good value of Open circuit voltage (Voc), which are in the range of 1.26–1.83 V for the designed series (T1-T8), while 1.77 V for the R molecule. Therefore, we highly suggest these materials for the future development of an efficient organic solar cells (OSCs).