Synthesis, DFT studies and photovoltaic characteristics of 2-amino-N-cyclohexyl-5-oxo-5H-chromeno[2,3-b]pyridine-3-carboxamide (ACCP)

Abstract

Base catalysed ring opening ring closure (RORC) reaction of chromone-3-carbonitrile (1) with 2-cyano-N-cyclohexylacetamide afforded 2-amino-N-cyclohexyl-5-oxo-5H-chromeno[2,3-b]pyridine-3-carboxamide (ACCP). Mullikan atomic charges and E -E highest occupied and lowest unoccupied energies have been discussed from density functional theory DFT/B3LYP/6-311G(d,p). The surface topography of the prepared samples by electron microscopy introduces an indication for the presence of micro-rods with various directions and the measured size, by particle size analyzer was found to be 1100 nm. The optical band transitions were estimated to be directly allowed with energy gap values of 1.16 and 3.31 eV for the onset and fundamental energy gaps, respectively. The single-oscillator model was applied to obtain the main dispersion parameters. The current density-voltage characteristics in dark and under various illuminations of 20–100 were applied to obtain the main photovoltaic parameters. The results of the illuminated current density-voltage characteristics confirm that ACCP based heterojunction can be used as a photodiode in optoelectronic device applications. HOMO LUMO