Excited states of TAPT‐PDA COF spectra based on first principles and quantum chemical calculations

Abstract Improving two‐dimensional (2D) materials is crucial for achieving integrated, intelligent, and multifunctional development of optoelectronic materials. Thus, it is essential to have a comprehensive understanding of the excitation mechanisms of covalent organic framework (COF) materials in order to prepare and modify 2D materials. This study focuses primarily on the optoelectronic properties of TAPT‐PDA COF. First, the geometric structure of TAPT‐PDA COF, which has a pore size of 32.4 Å and a width of 1.75 Å, was determined using first principles and quantum chemical methods. Second, the hole–electron distribution of each excited state of TAPT‐PDA COF was analyzed for oscillator strengths exceeding 0.01. Additionally, the electron transition mechanism for each excited state following photon absorption was investigated. Finally, the study presents the UV–Vis and electronic circular dichroism spectra of TAPT‐PDA COF based on quantitative calculations. To validate the results, the chirality of TAPT‐PDA COF was experimentally confirmed. The graphs and data obtained from the experiments demonstrate that TAPT‐PDA COF exhibits excellent optoelectronic performance and has significant potential for application in optoelectronic devices.