Molecular engineering of near-infrared active boron dipyrromethene moiety with various donors and acceptors for tuning the absorption behavior and electron injection of the resultant dyes

•Fine-tuning panchromatic behavior of BODIPY dyes with various donors and acceptors.•Photophysical & photoelectrochemical properties are calculated using DFT & TD-DFT.•ΔGreg is one of the potential parameters to measure the energetics of dye molecule.•Six panchromatic dyes with carbazole and phenothiazine based donors are identified.