DFT study of new organic materials based on PEDOT and 4-[2-(2-N, N-dihydroxy amino thiophene) vinyl] benzenamine

Mveme, C. D. D.; Nya, Fridolin Tchangnwa; Ejuh, Geh Wilson; Malloum, Alhadji; Conradie, Jeanet; Ndjaka, J.M.B.

doi:10.1007/s00894-021-04827-9

Cited by 5 publications

(2 citation statements)

References 67 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…1a. The HOMO and LUMO energies of oligomeric PEDOTs were calculated using a reported density functional theory methodology, 44 and the relationship between the electronic transition energies and the number of rings in thiophene is illustrated in Fig. 1b.…”

Section: Resultsmentioning

confidence: 99%

Kinetic control in the synthesis of highly conductive solution-processable PEDOTs

Guo,

Tang,

Yao

et al. 2024

Polym. Chem.

View full text Add to dashboard Cite

show abstract

Section: Resultsmentioning

confidence: 99%

Kinetic control in the synthesis of highly conductive solution-processable PEDOTs

Guo,

Tang,

Yao

et al. 2024

Polym. Chem.

View full text Add to dashboard Cite

show abstract

“…In recent years, the design of new materials with high NLO response and good optoelectronic, transport and electronic properties has become the focus of most scientists and a major research topic worldwide. Many approaches have been developed including [29][30][31][32], the planar donor π-conjugated bridge acceptor (D-π-A) model, modification of the D-π-A structure [33,34], the use of halogen doping [32,35], alkali and super alkali metal doping [24], as well as organic dopants [36], organometallic design and complex formation [37], functionalization [38,39] and so on. One of the best approaches to designing this type of material is functionalization, an important process for modifying the physical and chemical properties of organic materials [40].…”

Section: Introductionmentioning

confidence: 99%

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

Noudem,

Fouejio,

Mveme

et al. 2024

R. Soc. Open Sci.

View full text Add to dashboard Cite

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 E g = 5.146 eV and dielectric constant ε r = 3.062 show that styrene is a good insulator with an average electric field value of 4.43 × 10 8 Vm −1 . Thermodynamic findings show that our molecule is thermodynamically and chemically stable. Electron and hole reorganization energies of 0.393 and 0.295 eV, respectively, show that styrene is more favourable to hole transport than electron transport. Styrene is transparent with linear refractive index n = 1.750 and quadratic n 2 = 1.748 × 10 −20 m 2 W −1 . At the NLO, styrene has a non-zero value of β H R S , which confirms the existence of first-order NLO activity. Globally the study shows that the styrene monomer is suitable for the architecture design of new polymer materials for NLO applications and optoelectronic by functionalization.

show abstract

DFT study of the intrinsic electronic, optical, NBO, transport, and thermodynamic properties of 12,12-dimethyl-7-phenyl-7,12-dihydrobenzo[a]acridine-3-carbonitrile (BACN)

Bissi Nyandou,

Noudem,

Mveme

et al. 2024

Chinese Journal of Physics

View full text Add to dashboard Cite

DFT study of new organic materials based on PEDOT and 4-[2-(2-N, N-dihydroxy amino thiophene) vinyl] benzenamine

Cited by 5 publications

References 67 publications

Kinetic control in the synthesis of highly conductive solution-processable PEDOTs

Kinetic control in the synthesis of highly conductive solution-processable PEDOTs

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

DFT study of the intrinsic electronic, optical, NBO, transport, and thermodynamic properties of 12,12-dimethyl-7-phenyl-7,12-dihydrobenzo[a]acridine-3-carbonitrile (BACN)

Contact Info

Product

Resources

About