Amplifying the photovoltaic properties of azaBODIPY core based small molecules by terminal acceptors modification for high performance organic solar cells: A DFT approach

•Four molecules containing aza BODIPY core have been designed.•The novel designed molecules possess efficient photovoltaic parameters as compared to reference molecule.•Hole reorganization energy of designed small molecules are lower than reference.•All investigated parameters show that designed molecules are best aspirants for achieving higher PCE.