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

Ejuh, Geh Wilson; Nya, Fridolin Tchangnwa; Djongyang, Noël; Ndjaka, J.M.B.

doi:10.1007/s42452-020-3028-1

Cited by 21 publications

(6 citation statements)

References 68 publications

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“…Prototypical compounds having NLO features, such as urea and para-nitroaniline (PNA) have such properties [10]. Organic NLO materials are more frequent than their inorganic counterparts due to their afordable fee, low toxicity, ease of solution processability, greater electro-optic coefcients, and fexibility [9,11,12]. Despite this, the key challenge in optoelectronic engineering continues to be the development of organic materials with high thermal stability and NLO responsiveness.…”

Section: Introductionmentioning

confidence: 99%

Theoretical Investigation of the Nonlinear Optical and Charge Transport Properties of N-(4-Methoxybenzylidene) Isonicotinohydrazone and Some of Its Derivatives: A DFT and TD-DFT Study

Tedjeuguim

Tasheh

Ghogomu

2023

Advances in Materials Science and Engineering

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Here, we report the findings from a study on the charge transport and nonlinear optical (NLO) properties of N-(4-methoxybenzylidene) isonicotinohydrazone (INH) and some of its derivatives named INH1-INH15. The density functional theory (DFT) approach was used for ground state computations at the B3LYP-D/6-311G (d,p) level of theory, while the time-dependent density functional theory (TD-DFT) was carried out at the CAM-B3LYP/6-311G (d,p) level. The results show that the energy gaps of all the studied compounds range from 3.933 to 4.645 eV. INH3 and INH4 have the lowest electron and hole reorganization energies (i.e., 0.409 and 0.634 eV, respectively) and can thus be classified as moderate electron and hole-carrying materials for organic light-emitting diode (OLED) applications. TD-DFT computations demonstrate that an extension of the conjugation (in INH2 and INH3) increases the oscillator strength, improving the NLO response. According to the NLO data, INH2 and INH3 have higher static isotropic polarizabilities (38.509 and 37.986 × 10−24 esu, respectively) and second hyperpolarizabilities (54.440 and 57.598 × 10−36 esu, respectively), while INH4 and INH13 have higher first hyperpolarizability values (11.944 and 10.939 × 10−30 esu, respectively). The results reveal that INH derivatives with different groups are viable alternatives for OLED and NLO applications.

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Section: Introductionmentioning

confidence: 99%

Theoretical Investigation of the Nonlinear Optical and Charge Transport Properties of N-(4-Methoxybenzylidene) Isonicotinohydrazone and Some of Its Derivatives: A DFT and TD-DFT Study

Tedjeuguim

Tasheh

Ghogomu

2023

Advances in Materials Science and Engineering

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“…To our knowledge, no other study has been carried out in this molecular compound based on styrylquinoline fragment to improve the optoelectronic and electronics properties of the material and optimize NLO properties. Therefore, we chose the appropriate dopant based on the works of C. D. D. Mveme et al [26] and G. W. Ejuh et al [27] on doping with halogens (chlorine or fluorine). However, these halogens did not produce a significant improvement in the properties of the studied compounds.…”

Section: Introductionmentioning

confidence: 99%

Impact of doping on the optoelectronic, electronic and nonlinear optical properties and on the reactivity of photochromic polymers containing styrylquinoline fragments: Hartree-Fock and DFT study

Noudem¹,

Fouejio²,

Mveme³

et al. 2022

Heliyon

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“…Finally, the DFT was used with the wB97XD and B3LYP functional using by 6-311++G** basis set. This is because the DFT method has proven to be one of the most accurate methods for the computation of the electronic structure of solids (Davydyuk et al 2013 ; Ejuh et al 2018a , b , 2020a , b ; Fankam Fankam et al 2020 ; Reshak et al 2011 , 2013 , 2014a , b , c , 2017 ).…”

Section: Methodsmentioning

confidence: 99%

Determination of the structural, electronic, optoelectronic and thermodynamic properties of the methylxanthine molecules theophylline and theobromine

et al. 2020

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RHF and DFT (wB97XD and B3LYP) methods with the 6-31++G** basis set have been used to study structural, optoelectronic and thermodynamic properties of Theophylline and Theobromine. Dipole moment, average polarizability, anisotropy, first-order molecular hyperpolarizability, second-order molecular polarizability, HOMO and LOMO energy gap, molar refractivity, chemical hardness, chemical softness, electronic chemical potential, electronegativity, electrophilicity index, dielectric constant, electric susceptibility, refractive index and their thermodynamic properties have equally been calculated. To understand the vibrational analysis of our system, IR and RAMAN frequencies were calculated and described. Results reveal that molecules can have applications in linear and nonlinear optical devices, photonic devices and in molecular electronics. Equally, from dipole moment, average polarizability, anisotropy, first-order molecular hyperpolarizability, second-order molecular polarizability, HOMO and LOMO energy gap, molar refractivity, chemical hardness, chemical softness, electronic chemical potential, electronegativity, electrophilicity index and literature we suggest that Theophylline and Theobromine be consider as candidates for the treatment of COVID-19 and other respiratory diseases. Electronic supplementary material The online version of this article (10.1007/s11082-020-02617-w) contains supplementary material, which is available to authorized users.

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

Cited by 21 publications

References 68 publications

Theoretical Investigation of the Nonlinear Optical and Charge Transport Properties of N-(4-Methoxybenzylidene) Isonicotinohydrazone and Some of Its Derivatives: A DFT and TD-DFT Study

Theoretical Investigation of the Nonlinear Optical and Charge Transport Properties of N-(4-Methoxybenzylidene) Isonicotinohydrazone and Some of Its Derivatives: A DFT and TD-DFT Study

Impact of doping on the optoelectronic, electronic and nonlinear optical properties and on the reactivity of photochromic polymers containing styrylquinoline fragments: Hartree-Fock and DFT study

Determination of the structural, electronic, optoelectronic and thermodynamic properties of the methylxanthine molecules theophylline and theobromine

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