In-Depth Exploration of Cof-Bpda: From Structure to Excited States and Optical Properties

Abstract

This research centers on the novel covalent organic framework material COF-BPDA. It commences by elaborating on the prominent status of covalent organic frameworks in the domain of materials science, emphasizing the extensive application prospects of COF-BPDA in energy storage and catalysis, and dissecting the prevailing critical scientific conundrums. The study employs density functional theory and the Vienna abinitio simulation package (VASP) for structural optimization. It acquires excitation state data through Gaussian 09 and conducts analyses and visualizations with Multiwfn 3.7. Findings reveal a two-dimensional porous planar structure for COF-BPDA, with energy level transitions concentrated within the 300 - 500 nm range. In-depth exploration of selected excitation states discloses correlations and key transition orbitals. Electron-hole analysis affirms a local excitation nature, and UV-visible spectrum simulation determines the material's light response in specific bands. Conclusively, this research elucidates the interrelationships, providing a solid basis for subsequent investigations and practical applications.

Keywords: TDDFT, COF, First principles calculations, excited states, electron hole analysis, catalyze