Designing N-phenylaniline-triazol configured donor materials with promising optoelectronic properties for high-efficiency solar cells

Abstract

Considering the significant role of photovoltaic materials in diverse optoelectronic applications, N-phenylaniline-based six new donor molecules (T1-T6) are quantum chemically explored herein. Various parameters like frontier molecular orbital (FMO), density of states (DOS), transition density matrix (TDM) analysis, absorption maxima, reorganization energies of electron and hole, open circuit voltage (Voc), photophysical characteristics and charge transfer analysis have been estimated in order to understand the performance of newly designed molecules. End caped acceptors modification causes narrowing of HOMO-LUMO energy gap (2.99–3.33 eV) as compared to R (4.04 eV). All designed molecules exhibited absorption spectrum in the range of 334–370 nm in solvent phase and 324–403 nm in gas phase. T1-T6 show maximum charge transfer from HOMO to LUMO orbital which plays a key role in conductive materials. Dipole moment value of designed molecules in ground and excited states are found to be larger than reference molecule which suggested that our designed molecules have more solubility in organic solvent as compared to reference molecule. All designed molecules show better reorganizational energy of electron (0.0191–0.0273 Eh) and hole (0.0063–0.0187Eh). Among designed molecules T3 has lowest reorganizational energy of electron which means that it has highest charge mobility. The Voc with respect to HOMOdonor-LUMOPC61BM shows that designed molecules [T1-T6 (Voc = 1.08–1.50 V)] have better Voc as compared to R (Voc = 0.73 V). This theoretical framework proves that conceptualized molecules are superior and thus are recommended for the future construction of high performance organic solar cells.