Comparative study of optoelectronic, thermodynamic, linear and nonlinear optical properties of methyl phenalenyl doped to zinc and copper and their applications

Kabe, Clovis; Nya, Fridolin Tchangnwa; Ejuh, Geh Wilson; Ndjaka, J.M.B.

doi:10.1007/s10854-020-03328-4

Cited by 12 publications

(7 citation statements)

References 26 publications

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“…Optoelectronic parameters properties such as the refractive index

, electric susceptibility

the electric field (E), dielectric constant

and polarization density (P) were calculated and listed in Table 5 . These parameters values were computed using the formulas given in the literature [ 41 , 42 , 43 , 44 , 45 ]. We note that our computed results are very different when we move from undoped molecule to doped systems.…”

Section: Resultsmentioning

confidence: 99%

Ab initio investigation of nonlinear optical, electronic, and thermodynamic properties of BEDT-TTF molecule: doping with boron

Mbala

Abe

Ntieche

et al. 2021

Heliyon

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In this study, the RHF, B3LYP and wB97XD methods with cc-pVDZ basis set have been used to investigate the influence of carbon atoms substitution with boron atoms on the non-linear optical, electronic, optoelectronic and thermodynamic properties of BEDT-TTF (C 10 H 8 S 8 ). The results show that the undoped molecule denoted BEDT-TTF or ET (Eg ¼ 3.88 eV) and its derivatives are semi-conductors materials. However, doping C 10 H 8 S 8 with both 3B and 2B, creating a strong donor-acceptor system and considerably improves its energies gap (Egap). The Eg values of these doped molecules are between 2.2 and 2.39 eV less than 3 eV, which makes more interesting electronic properties. The nonlinear optical parameters such as dipole moment (μ), average polarizability ˂α˃ and first-order hyperpolarizability (β mol ) have been calculated and compared with the corresponding values of Urea used as prototypical material to study the NLO properties of the compound. These values obtained indicate that these materials exhibit good nonlinear optical properties. Moreover, we have also computed the chemical softness ðςÞ, ionization potential (IP), electron affinity (AE), global hardness (η), refractive index (n), dielectric constant (ε), electric field (E) and electric susceptibility (χ), total electronic energy (Eo), enthalpy H, entropy S. These results indicate that these new materials doped with boron are promising candidates for the construction of optoelectronics and photonic devices.

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“…Optoelectronic parameters properties such as the refractive index

, electric susceptibility

the electric field (E), dielectric constant

Section: Resultsmentioning

confidence: 99%

Ab initio investigation of nonlinear optical, electronic, and thermodynamic properties of BEDT-TTF molecule: doping with boron

Mbala

Abe

Ntieche

et al. 2021

Heliyon

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“…Where k is the Boltzmann constant [55][56]. Other calculated values published of the HOMO-LUMO gap in the PEDOT using different DFT method, range from 0.7 eV to 2.7 eV [7,43,57,[58][59][60][61].…”

Section: 4electronics Properties and Energy Analysismentioning

confidence: 99%

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

Mveme

Nya

Ejuh

et al. 2021

Preprint

Self Cite

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In the present study, we theoretically determine the optoelectronic, electronic, nonlinear optical (NLO) and thermodynamic properties of new materials from the conjugated polymer poly (3,4-ethylenedioxythiophene) (PEDOT) doped with halogens (Fluorine and Chlorine) combined with the organic semiconductor 4-[2-(2-N, N-dihydroxy amino thiophene) vinyl] benzamine (DATVB). The molecular geometry of the ground state, the optoelectronics and electronics parameters have been calculated by combining the 6-311++G (d, p) basis set with functionals of the density functional theory (DFT). The functionals B3LYP and the CAM-B3LYP have been used for NLO parameters. The energy gaps obtains for all the compounds are less than 3.0 eV. These results clearly show that PEDOT and its derivatives can be considerated as good semiconductors. They can be tested for use in the manufacture of organic solar cells (OSC) and organic light emitting diodes (OLED). The first order hyperpolarisabilities of these PEDOT hybrid compounds are much higher than those of the reference compound for NLO applications, namely para-nitroaniline (p-NA), which opens up a new field of application of PEDOT in NLO devices. The thermodynamic parameters such as the zero point vibrational energy (ZPVE), the enthalpy (H), the heat capacity at constant volume (Cv), the entropy (S) and the free energy (G) have been calculated and reported herein.

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“…The demand for nonlinear optical materials is increasing day by day due to their significant technological applications such as photonic devices, optoelectronics, fiber-optic telecommunication, and second harmonic generation (SHG). − NLO materials were explored both experimentally and theoretically as they attracted the curiosity of many researchers. , Depending on the intensity of light, the materials demonstrate nonlinear optical phenomena such as light amplification, wavelength conversion, and refractive index conversion. − …”

Section: Introductionmentioning

confidence: 99%

“…35 Owing to their efficient NLO response, later, some electrides of inorganic nature were also designed and synthesized. Some of the examples of electrides are Li@B 10 H 14 , 36 Li@Calix [4]pyrrole, 37 (M 3 O + )(e@C 20 F 20 ) − (M = Na, K) 38 etc. Similar to electrides, another important class of compounds known as alkalides was introduced.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Theoretical Study of Dodecafluorophenylene-Based Superalkalides with Significantly High NLO Response

Sajjad,

Sarfaraz,

Ahsan

et al. 2023

ACS Omega

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Comparative study of optoelectronic, thermodynamic, linear and nonlinear optical properties of methyl phenalenyl doped to zinc and copper and their applications

Cited by 12 publications

References 26 publications

Ab initio investigation of nonlinear optical, electronic, and thermodynamic properties of BEDT-TTF molecule: doping with boron

Ab initio investigation of nonlinear optical, electronic, and thermodynamic properties of BEDT-TTF molecule: doping with boron

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

Theoretical Study of Dodecafluorophenylene-Based Superalkalides with Significantly High NLO Response

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