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