Research on excited states of PPV-COF spectra based on first principles

An in-depth understanding of the excitation mechanism covalent organic frameworks (COF) materials is very important for preparation and modification two-dimensional materials. This paper investigates photoelectric properties poly(p-phenylenevinylene) (PPV)-based COFs using first principles quantum chemistry. Density functional theory (DFT) time-dependent DFT were employed to analyze state density band structure PPV-COF, confirming that PPV-COF has a direct bandgap 2.15 eV. We further electron–hole distribution all excited states with vibrator strength greater than 0.01, discuss electron transition after photon absorption in each PPV-COF. Finally, based on quantitative calculations, UV-visible spectra are provided. Our results showed good performance, which beneficial application optoelectronic devices.