Research on excited states of PPV-COF spectra based on first principles-Reference-Cited by-同舟云学术

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

Published:2023-04-01 Issue:4 Volume:13 Page:
ISSN:2158-3226
Container-title:AIP Advances
language:en
Short-container-title:

Author:

Tang Xudong¹^ORCID,Ding Wangyang²³,Chen Nan²³^ORCID,Li Mingyang⁴,Li Jiayu²³^ORCID,Liu Boxun²³^ORCID

Affiliation:

1. 1 Guangxi University of Science and Technology, Liuzhou, Guangxi, 545006, China

2. 2 Center on Nanoenergy Research, Guangxi Colleges and Universities Key Laboratory of Blue Energy and Systems Integration, Carbon Peak and Neutrality Science and Technology Development Institute, School of Physical Science & Technology, Guangxi University, Nanning 530004, China

3. 3 State Key Laboratory of Featured Metal Materials and Life-cycle Safety for Composite Structures, Nanning 530004, China, Center on Nanoenergy Research, Guangxi Colleges and Universities Key Laboratory of Blue Energy and Systems Integration, Carbon Peak and Neutrality Science and Technology Development Institute, School of Physical Science & Technology, Guangxi University, Nanning 530004, China 2 State Key Laboratory of Featured Metal Materials and Life-cycle Safety for Composite Structures, Nanning 530004, China

4. Nanjing University 4 , Nanjing, Jiangsu 210000, People’s Republic of China

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.

Funder

National Key R and D Project From Minister of Science and Technology

Natural Science Foundation of Guangxi Province

Publisher

AIP Publishing

Subject

General Physics and Astronomy

Link

https://pubs.aip.org/aip/adv/article-pdf/doi/10.1063/5.0145842/17145625/045204_1_5.0145842.pdf

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