First-Principles Calculations of the Excited States of Monolayer g-TPYP-COF

Abstract

In this study, a novel covalent organic framework material, g-TPYP-COF, was systematically investigated. By leveraging the time-dependent density functional theory (TDDFT), the first 100 excited states of its monolayer structure were precisely calculated to comprehensively explore the material's optical absorption properties within a specific energy interval. Initially, first-principles calculations were performed to obtain the stable two-dimensional porous planar structure of g-TPYP-COF along with its key structural parameters. Subsequently, an in-depth electron-hole analysis was carried out, and it was conclusively determined that the eight main excited states were all of the local-excitation type. Finally, the ultraviolet-visible (UV-vis) spectrum was simulated. The results clearly revealed a remarkable correlation between the oscillator strength and the UV-vis absorption spectrum. It was found that the material exhibited a strong optical response mainly in the blue-violet light band, with an extremely high maximum absorption intensity of 8,564,470 L mol-1 cm-1. Collectively, these results firmly demonstrate that g-TPYP-COF holds great potential as a high-performance light - absorbing material, which could open up new opportunities for its applications in various optoelectronic fields.

Article information

Article type
Paper
Submitted
20 Apr 2025
Accepted
20 Aug 2025
First published
21 Aug 2025

React. Chem. Eng., 2025, Accepted Manuscript

First-Principles Calculations of the Excited States of Monolayer g-TPYP-COF

X. Tang, C. Sun, H. Su and Y. Liu, React. Chem. Eng., 2025, Accepted Manuscript , DOI: 10.1039/D5RE00178A

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements