DataVXAIP AdvancesPaper
journal article·2023-04-01Open access

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

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

AIP Advances· Volume 13· Issue 4
Publisher pageOpen full text
Source abstract

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.
Source: crossref · Quality: baseline

Research context

NanomaterialsElectronic materials

OpenAlex topics: Covalent Organic Framework Applications · Metal-Organic Frameworks: Synthesis and Applications · Luminescence and Fluorescent Materials

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

Affiliations

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

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 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

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

Funding

National Key R and D Project From Minister of Science and Technology · Natural Science Foundation of Guangxi Province

References (30)

Show source-provided references
1. Energy-water-environment nexus underpinning future desalination sustainability10.1016/j.desal.2017.03.009 ↗
2. Assessing the impact of population, income and technology on energy consumption and industrial pollutant emissions in China10.1016/j.apenergy.2015.06.051 ↗
3. Investigating the environmental Kuznets curve hypothesis in Vietnam10.1016/j.enpol.2014.11.019 ↗
4. Literature survey on the relationships between energy, environment and economic growth10.1016/j.rser.2016.09.113 ↗
5. Environmental Kuznets curve in Romania and the role of energy consumption10.1016/j.rser.2012.10.012 ↗
6. Assessing the extent and intensity of energy poverty using multidimensional energy poverty index: Empirical evidence from households in India10.1016/j.enpol.2016.12.056 ↗
7. How do environmental technologies affect green growth? Evidence from BRICS economies10.1016/j.scitotenv.2020.136504 ↗
8. Understanding the human dimensions of a sustainable energy transition10.3389/fpsyg.2015.00805 ↗
9. A machine learning approach on the relationship among solar and wind energy production, coal consumption, GDP, and CO2 emissions10.1016/j.renene.2020.11.050 ↗
10. Thermal energy storage materials and systems for solar energy applications10.1016/j.rser.2016.10.021 ↗
11. Enhanced photoelectrochemical water-splitting performance of semiconductors by surface passivation layers10.1039/c4ee00450g ↗
12. Materials interface engineering for solution-processed photovoltaics10.1038/nature11476 ↗
13. Wind energy developments and policies in China: A short review10.1016/j.rser.2017.05.183 ↗
14. Scavenging wind energy by triboelectric nanogenerators10.1002/aenm.201702649 ↗
15. From contact electrification to triboelectric nanogenerators10.1088/1361-6633/ac0a50 ↗
16. Modeling of liquid-solid hydrodynamic water wave energy harvesting system based on triboelectric nanogenerator10.1016/j.nanoen.2022.107362 ↗
17. High power density tower-like triboelectric nanogenerator for harvesting arbitrary directional water wave energy10.1021/acsnano.8b08274 ↗
18. Triboelectric nanogenerator networks integrated with power management module for water wave energy harvesting10.1002/adfm.201807241 ↗
19. Fully self-powered electrocaloric cooling/heating with triboelectric nanogenerator10.1016/j.nanoen.2022.107623 ↗
20. BiPO4 nanorods anchored in biomass-based carbonaceous aerogel skeleton: A 2D-3D heterojunction composite as an energy-efficient photocatalyst10.1016/j.supflu.2019.02.012 ↗
21. Band gap engineering in a 2D material for solar-to-chemical energy conversion10.1021/acs.nanolett.5b02895 ↗
22. Bismuth-rich bismuth oxyhalides: A new opportunity to trigger high-efficiency photocatalysis10.1039/d0ta06044e ↗
23. Novel titanium nitride halide TiNX (X = F, Cl, Br) monolayers: Potential materials for highly efficient excitonic solar cells10.1039/c7ta09662c ↗
24. Well-designed 2D/2D Ti3C2TA/R MXene coupled g-C3N4 heterojunction with in-situ growth of anatase/rutile TiO2 nucleates to boost photocatalytic dry-reforming of methane (DRM) for syngas production under visible light10.1016/j.apcatb.2020.119777 ↗
25. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set10.1016/0927-0256(96)00008-0 ↗
26. Generalized gradient approximation made simple10.1103/physrevlett.77.3865 ↗
27. From ultrasoft pseudopotentials to the projector augmented-wave method10.1103/physrevb.59.1758 ↗
28. Toward reliable density functional methods without adjustable parameters: The PBE0 model10.1063/1.478522 ↗
29. Theoretical studies on structures, properties and dominant debromination pathways for selected polybrominated diphenyl ethers10.3390/ijms17060927 ↗
30. Multiwfn: A multifunctional wavefunction analyzer10.1002/jcc.22885 ↗