Density functional theory study of optoelectronic, nonlinear optical, piezoelectric and thermodynamic properties of poly (3,4-ethylenedioxythiophene), poly(3,4-ethylenedioxyselenophene) and their derivatives

Mveme, C. D. D.; Nya, Fridolin Tchangnwa; Ejuh, Geh Wilson; Kamsi, R.A. Yossa; Ndjaka, J.M.B.

doi:10.1007/s11082-020-02492-5

Cited by 29 publications

(24 citation statements)

References 49 publications

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“…(1, 2, 3) given above. The electric polarization density values (P) of the doped molecules are on average three times higher than that of the initial molecule studied by F. Tchangnwa Nya et al [16]; similarly, the values of E, ε, n, D are much higher compare the results with the previous similar findings in previous works [15,42]. These results led us to conclude that the doping of these materials with chlorine and fluorine promotes the dynamics and distribution of charges within these molecules.…”

Section: Optimized Structuresupporting

confidence: 79%

“…In this study, the geometrical and electronic properties of all systems in their ground state are studied by density functional theory (DFT) using B3LYP and B3PW9 exchange-correlation functional combined with 6-311G + + (d, p) basis set for all atoms to predict the optimized structures, optical properties, and the quantum chemical properties of all studied compounds. The DFT method has proven to be one of the most accurate methods for the computation of the electronic structure of solids [15,18,19]. The geometries were optimized by minimizing the energies with respect to all geometrical parameters without imposing any molecular symmetry constraints.…”

Section: Computational Methodologymentioning

confidence: 99%

“…Recently, one can observe a huge increase in the NLO properties of conjugated and organics functionalized molecules due to their potential applications in optoelectronic devices [13,14]. The same, materials with suitable nonlinear responses to incident light can be exploited to alter propagation characteristics such as frequency, amplitude or phase of the transmitted electromagnetic radiation [15]. A study of the optoelectronic, nonlinear optical and thermodynamic properties of the 4-[2-(2-N, N-dihydroxy amino thiophene) vinyl] benzenamine (DATVB) (See Fig.…”

Section: Introductionmentioning

confidence: 99%

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A density functional theory (DFT) study of the doping effect on 4-[2-(2-N, N-dihydroxy amino thiophene) vinyl] benzenamine

et al. 2021

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In the present work, density functional theory was used at the B3LYP, CAM-B3LYP and B3PW91 levels with the 6–311 + + G (d, p) basis set, in other to study the structural, optoelectronic, nonlinear optical, piezoelectric and thermodynamic properties of 4-[2-(2-N, N-dihydroxy amino thiophene) vinyl] benzenamine (DATVB) molecule doped with chlorine and fluorine respectively. The results obtained show that doping significantly improves the properties of this material. The materials obtained after doping 4-[2-(2-(5-(bis (chlorooxy) amino) thiophene) vinyl] benzenamine (BCATVB) and 4-[2-(2-(5-(bis (fluorooxy) amino) thiophene) vinyl] benzenamine (BFATVB) are good semiconductors because their gap energy is range between 1 and 1.5 eV which is less than 3 ev. Their first order hyperpolarizabilities ($${\beta }_{mol}$$ β mol ) are very high compared to para-nitroaniline (p-NA) known as reference molecule for nonlinear optical properties. The obtained results predisposes them as good nonlinear optical materials with applications in photonics, optical signal processing devices, dynamic imaging, data storage and computer devices. The piezoelectric and pyroelectric coefficients of the fluorinated molecule are higher than those of the reference organic molecule polyvinylidene fluoride. This led us to the conclusion that, these molecules can also be used for applications in piezoelectricity.

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Section: Optimized Structuresupporting

confidence: 79%

Section: Computational Methodologymentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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A density functional theory (DFT) study of the doping effect on 4-[2-(2-N, N-dihydroxy amino thiophene) vinyl] benzenamine

et al. 2021

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“…To ensure the reliability of our calculations, we have compared our DFT results on the linear and nonlinear optical properties of para-nitroaniline (p-NA) with its reported experimental values. It is well known that, the p-NA is a typical example of a push-pull molecule [41], commonly used in nonlinear optics [42]. As reported in Table 5, we find that the obtained results for p-NA are in close agreement with the experimental data [43,44].…”

Section: Linear and Nonlinear Optical Propertiessupporting

confidence: 85%

Effet of edge fluorination and chlorination on structures, stability, electronic and charge transport properties of benzo[o]bistriphenyleno[2,1,12,11-efghi:2',1',12',11'-uvabc]ovalene molecule : DFT study.

Bouba

Nya

Ngui

et al. 2021

Preprint

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We have investigated the structures, electronic properties, hole and electron mobilities of ﬂuorinated and chlorinated nanographene of benzo[o]bistriphenyleno[2,1,12,11-efghi:2',1',12',11'-uvabc]ovalene (TCHG) molecules, us- ing the density functional theory (DFT) and Markus-Hush charge transfer theory. The calculated geometric parameters and the IR spectrum for chlorinated TCHG are in good agreement with the experimental data. Our theoretical investigations have shown that ﬂuorination and chlorination signiﬁcantly reduce the bandgap energy of TCHG. The obtained adiabatic electron aﬃnities (AEAs) values are 2.76 and 2.93 eV respectively, indicating the air-stable materials. The calculation of charge carriers mobilities in chlorinated dimer shows that the mobility of the electrons is ten times that of the holes, suggesting an n-type behavior. We have shown that the ﬂuorination and chlorination of TCHG are promising pathways for the design of new materials useful in optoelectronics

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“…The small energy gap means that the molecule doped is a good semiconductor material. In literature, energy gap of semi-conductor is less than 3eV (Egap˂ 3 eV) [13]. Therefore, the molecule of Br 4 ET is a good semiconductor.…”

Section: 3electronic Propertiesmentioning

confidence: 98%

Effect of chlorine and bromine on the nonlinear optical, electronic, optoelectronic and thermodynamic properties on the BEDT-TTF molecule : Ab initio and DFT calculations

Mbala

Mveme

Ntieche

et al. 2021

Preprint

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In this study, the RHF and B3LYP methods with cc-pVDZ basis set have been used to investigate the non-linear optical (NLO), electronic, optoelectronic and thermodynamic properties of bis (ethylenedithio) tetrathiafulvalene and its chlorine and bromine derivatives. The results show that the undoped molecule denoted BEDT-TTF or ET (Eg =3.88 eV) and its derivatives are semi-conductors materials. However, one of them, Br4ET molecule doped with bromine, considerably improves its energy band gap Eg =2.88 eV is less than 3 eV, which makes more ineresting electronic properties. Some parameters such as dipole moment, average polarizability and first order hyperpolarizability have been calculated. In order to compare the results of molecules and with those of Urea, we have computed first molecular hyperpolarizability ꞵ, doped structures (ET chlorinated and brominated) find applications in telecommunication, in modern communication technology and data storage as NLO active materials. Moreover, the chemical potential, ionization potential, electron affinity, electronegativity, global hardness, softness, refractive index, dielectric constant, electric field and electric susceptibility have also been determined. The results show that there is a good electronic transfer within the doped molecules and could have potential applications as semiconductor components, photovoltaic and photonic devices. Finally thermodynamic properties have been also computed.

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Density functional theory study of optoelectronic, nonlinear optical, piezoelectric and thermodynamic properties of poly (3,4-ethylenedioxythiophene), poly(3,4-ethylenedioxyselenophene) and their derivatives

Cited by 29 publications

References 49 publications

A density functional theory (DFT) study of the doping effect on 4-[2-(2-N, N-dihydroxy amino thiophene) vinyl] benzenamine

A density functional theory (DFT) study of the doping effect on 4-[2-(2-N, N-dihydroxy amino thiophene) vinyl] benzenamine

Effet of edge fluorination and chlorination on structures, stability, electronic and charge transport properties of benzo[o]bistriphenyleno[2,1,12,11-efghi:2',1',12',11'-uvabc]ovalene molecule : DFT study.

Effect of chlorine and bromine on the nonlinear optical, electronic, optoelectronic and thermodynamic properties on the BEDT-TTF molecule : Ab initio and DFT calculations

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Density functional theory study of optoelectronic, nonlinear optical, piezoelectric and thermodynamic properties of poly (3,4-ethylenedioxythiophene), poly(3,4-ethylenedioxyselenophene) and their derivatives

Cited by 29 publications

References 49 publications

A density functional theory (DFT) study of the doping effect on 4-[2-(2-N, N-dihydroxy amino thiophene) vinyl] benzenamine

A density functional theory (DFT) study of the doping effect on 4-[2-(2-N, N-dihydroxy amino thiophene) vinyl] benzenamine

Effet of edge fluorination and chlorination on structures, stability, electronic and charge transport properties of benzo[o]bistriphenyleno[2,1,12,11-efghi:2',1',12',11'-uvabc]ovalene molecule : DFT study.

Effect of chlorine and bromine on the nonlinear optical, electronic,&nbsp;optoelectronic and thermodynamic properties on the&nbsp;BEDT-TTF molecule&nbsp;: Ab initio and DFT calculations

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Effect of chlorine and bromine on the nonlinear optical, electronic, optoelectronic and thermodynamic properties on the BEDT-TTF molecule : Ab initio and DFT calculations