Styrene monomer as potential material for design of new optoelectronic and nonlinear optical polymers: density functional theory study.

P Noudem, D Fouejio, C D D Mveme, S S Zekeng

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Article in Royal Society open science, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.

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0cells of the map it votes in

1citing papers in PubMed

–field-weighted citation impact

1 · What the graph read from it

What it found

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3 · Its place in the literature

Who cites it

1 citing paper in PubMed.

Styrene monomer as potential material for design of new optoelectronic and nonlinear optical polymers: density functional theory study.Royal Society open science · 2024
Article

4 · The record

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5 · Who and what money

Authors and funding

4 authors.

P NoudemMechanic Materials and Complex Structures Laboratory, Department of Physics, Faculty of Science, University of Yaoundé I, P.O. Box 812, Yaoundé, Cameroon.ORCID https://orcid.org/0000-0002-6216-2414

D FouejioMechanic Materials and Complex Structures Laboratory, Department of Physics, Faculty of Science, University of Yaoundé I, P.O. Box 812, Yaoundé, Cameroon.

C D D MvemeMaterials Science Laboratory, Department of Physics,Faculty of Science, University of Maroua, P.O. Box 814, Maroua, Cameroon.

S S ZekengMechanic Materials and Complex Structures Laboratory, Department of Physics, Faculty of Science, University of Yaoundé I, P.O. Box 812, Yaoundé, Cameroon.

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

Using density functional theory, we have studied the intrinsic properties of styrene. First, we determine the optimized structures, structural parameters and thermodynamic properties to make our simulations more realistic to experimental results and check the stability. Second, we investigate optoelectronic, electronic and global descriptors, transport properties of holes and electrons, natural bond orbital analysis, absorption and fluorescence properties. Finally, we study nonlinear optical (NLO) properties: first- and second-order hyperpolarizability, second and third-order optical susceptibilities, hyper-Rayleigh scattering hyperpolarizability, electro-optical Pockel effect, direct current Kerr effects and quadratic refractive index. The bandgap energy

Indexed as

DFTfunctionalizationinsulatorNBONLOstyrene

Identifiers

PMID39253096

DOI10.1098/rsos.240014

PMCPMC11382805

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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.