Quantum mechanical calculations of different energies components of 1,3,5-trinitrobenzene (TNB) in ground state were carried out by DFT method , in isolated state and in various solvents to study the effects of solvents on various energy components. The solvation energy, chemical potential, hardness, electrophilicity of picric acid were calculated with the help of computed HOMO-LUMO gap of picr...

This project is focused on discovering efficient, less expensive and tunable organicbased electron transport materials for application in organic photovoltaics (OPV) in an effort to replace more commonly used fullerene-based materials. The emphasis during the first six months of this project was more on the synthesis of new materials, with less emphasis on device fabrication that will ramp up d...

•NTI is synthesized for a new family of polymer donors•The strategy introducing thiophene can significantly enhance the PCE NTI-polymer•PNTB-2T-based binary and ternary devices exhibit efficiencies 16.72% 17.35% With emergence highly efficient non-fullerene electron acceptors, there was demand to develop donors match these narrow band-gap molecules. Designing novel electron-deficient monomers t...