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

Xudong Tang; Wangyang Ding; Nan Chen; Mingyang Li; Jiayu Li; Boxun Liu

doi:10.1063/5.0145842

AIP Advances (Apr 2023)

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

Xudong Tang,
Wangyang Ding,
Nan Chen,
Mingyang Li,
Jiayu Li,
Boxun Liu

Affiliations

Xudong Tang: Guangxi University of Science and Technology, Liuzhou, Guangxi, 545006, China
Wangyang Ding: 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
Nan Chen: 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
Mingyang Li: Nanjing University, Nanjing, Jiangsu 210000, People’s Republic of China
Jiayu Li: 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
Boxun Liu: 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

DOI: https://doi.org/10.1063/5.0145842
Journal volume & issue: Vol. 13, no. 4
pp. 045204 – 045204-7

Abstract

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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.

Published in AIP Advances

ISSN: 2158-3226 (Online)
Publisher: AIP Publishing LLC
Country of publisher: United States
LCC subjects: Science: Physics
Website: http://aipadvances.aip.org/

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