Theoretical study on the electronic, optoelectronic, linear and non linear optical properties and UV–Vis Spectrum of Coronene and Coronene substituted with Chlorine

We have study electronic, optoelectronic, linear and nonlinear optical; thermodynamic properties and UV–Vis Spectrum of Coronene and Coronene substituted with Chlorine using time-dependent density functional theory TD-DFT (TD-wB97XD, TD-B3LYP, TD-LSDA and TD-CCSD(T)). We quantified the effect of sub...

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Veröffentlicht in:	SN applied sciences 2020-07, Vol.2 (7), p.1247, Article 1247
Hauptverfasser:	Ejuh, G. W., Tchangnwa Nya, F., Djongyang, N., Ndjaka, J. M. B.
Format:	Artikel
Sprache:	eng
Schlagworte:	4. Materials (general) Applied and Technical Physics Chemistry/Food Science Chlorine Density functional theory Earth Sciences Energy Engineering Environment Geometry Hydrogen atoms Materials Science Molecular electronics Molecular properties Molecular structure Nonlinear optics Optical properties Optoelectronic devices Photonics Photovoltaic cells Polycyclic aromatic hydrocarbons Research Article Semiconductors Substitutes Thermodynamic properties Transistors
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creator	Ejuh, G. W. Tchangnwa Nya, F. Djongyang, N. Ndjaka, J. M. B.
description	We have study electronic, optoelectronic, linear and nonlinear optical; thermodynamic properties and UV–Vis Spectrum of Coronene and Coronene substituted with Chlorine using time-dependent density functional theory TD-DFT (TD-wB97XD, TD-B3LYP, TD-LSDA and TD-CCSD(T)). We quantified the effect of substitution of hydrogen atoms with Chlorine for a series of molecular properties relevant for molecular electronics and photonics. Results obtained with TD-B3LYP and TD-CCSD(T) are closer to experimental results reported in literature for Coronene substituted with Chlorine. Second hyperpolarizability ( γ av ) values show that the molecules have very good optoelectronic, linear and non linear optical properties. E g show that the molecules may have semiconductors properties and hence have applications in photonic, electronic and optoelectronic devices.
doi_str_mv	10.1007/s42452-020-3028-1
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W. ; Tchangnwa Nya, F. ; Djongyang, N. ; Ndjaka, J. M. B.</creator><creatorcontrib>Ejuh, G. W. ; Tchangnwa Nya, F. ; Djongyang, N. ; Ndjaka, J. M. B.</creatorcontrib><description>We have study electronic, optoelectronic, linear and nonlinear optical; thermodynamic properties and UV–Vis Spectrum of Coronene and Coronene substituted with Chlorine using time-dependent density functional theory TD-DFT (TD-wB97XD, TD-B3LYP, TD-LSDA and TD-CCSD(T)). We quantified the effect of substitution of hydrogen atoms with Chlorine for a series of molecular properties relevant for molecular electronics and photonics. Results obtained with TD-B3LYP and TD-CCSD(T) are closer to experimental results reported in literature for Coronene substituted with Chlorine. Second hyperpolarizability ( γ av ) values show that the molecules have very good optoelectronic, linear and non linear optical properties. 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W.</creatorcontrib><creatorcontrib>Tchangnwa Nya, F.</creatorcontrib><creatorcontrib>Djongyang, N.</creatorcontrib><creatorcontrib>Ndjaka, J. M. B.</creatorcontrib><title>Theoretical study on the electronic, optoelectronic, linear and non linear optical properties and UV–Vis Spectrum of Coronene and Coronene substituted with Chlorine</title><title>SN applied sciences</title><addtitle>SN Appl. Sci</addtitle><description>We have study electronic, optoelectronic, linear and nonlinear optical; thermodynamic properties and UV–Vis Spectrum of Coronene and Coronene substituted with Chlorine using time-dependent density functional theory TD-DFT (TD-wB97XD, TD-B3LYP, TD-LSDA and TD-CCSD(T)). We quantified the effect of substitution of hydrogen atoms with Chlorine for a series of molecular properties relevant for molecular electronics and photonics. Results obtained with TD-B3LYP and TD-CCSD(T) are closer to experimental results reported in literature for Coronene substituted with Chlorine. 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W.</creatorcontrib><creatorcontrib>Tchangnwa Nya, F.</creatorcontrib><creatorcontrib>Djongyang, N.</creatorcontrib><creatorcontrib>Ndjaka, J. M. B.</creatorcontrib><collection>CrossRef</collection><jtitle>SN applied sciences</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Ejuh, G. W.</au><au>Tchangnwa Nya, F.</au><au>Djongyang, N.</au><au>Ndjaka, J. M. B.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Theoretical study on the electronic, optoelectronic, linear and non linear optical properties and UV–Vis Spectrum of Coronene and Coronene substituted with Chlorine</atitle><jtitle>SN applied sciences</jtitle><stitle>SN Appl. Sci</stitle><date>2020-07-01</date><risdate>2020</risdate><volume>2</volume><issue>7</issue><spage>1247</spage><pages>1247-</pages><artnum>1247</artnum><issn>2523-3963</issn><eissn>2523-3971</eissn><abstract>We have study electronic, optoelectronic, linear and nonlinear optical; thermodynamic properties and UV–Vis Spectrum of Coronene and Coronene substituted with Chlorine using time-dependent density functional theory TD-DFT (TD-wB97XD, TD-B3LYP, TD-LSDA and TD-CCSD(T)). We quantified the effect of substitution of hydrogen atoms with Chlorine for a series of molecular properties relevant for molecular electronics and photonics. Results obtained with TD-B3LYP and TD-CCSD(T) are closer to experimental results reported in literature for Coronene substituted with Chlorine. Second hyperpolarizability ( γ av ) values show that the molecules have very good optoelectronic, linear and non linear optical properties. 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subjects	4. Materials (general) Applied and Technical Physics Chemistry/Food Science Chlorine Density functional theory Earth Sciences Energy Engineering Environment Geometry Hydrogen atoms Materials Science Molecular electronics Molecular properties Molecular structure Nonlinear optics Optical properties Optoelectronic devices Photonics Photovoltaic cells Polycyclic aromatic hydrocarbons Research Article Semiconductors Substitutes Thermodynamic properties Transistors
title	Theoretical study on the electronic, optoelectronic, linear and non linear optical properties and UV–Vis Spectrum of Coronene and Coronene substituted with Chlorine
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