Electronic, nonlinear optical, UV–vis and NBO analysis of methyl methacrylate for optoelectronic and optical applications: DFT study and impact of conformation

Noudem, P.; Fouejio, D.; Mveme, C. D. D.; Nya, Fridolin Tchangnwa; Zékeng, S.

doi:10.1016/j.saa.2023.123267

Cited by 12 publications

(18 citation statements)

References 45 publications

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“…The NLO behavior of a molecule occurs due to the oscillation of molecular electrons when subjected to a fluctuating field, like electromagnetic radiation. − Consequently, this induces polarization within the molecule, and the effect becomes more prominent in D−π–A molecules, generating asymmetric polarization. It is well known that electrons tend to migrate more readily toward the electron acceptor group rather than the donor group, contributing to this asymmetry .…”

Section: Resultsmentioning

confidence: 99%

Theoretical Insights into the Structural and Optical Properties of D−π–A-based Cyanostilbene Systems of α and β Variants

Femina,

Sajith,

Remya

et al. 2024

ACS Omega

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The π-conjugated organic molecules containing cyanostilbene motifs have been extensively investigated due to their great potential applications in several optoelectronic and biological fields. Developing efficient molecules in this respect requires strategic structural engineering and a deep understanding of the structure–property relationship at the molecular level. In this context, understanding the impact of positional isomerism in cyanostilbene systems is a fundamental aspect of designing desired materials with improved photophysical properties. Herein, we designed ten donor–π–acceptor (D−π–A) type cyanostilbene derivatives (P 1 – P 10 ) with different π linkers and compared their structural and optoelectronic properties arising from the positional variations of the –CN group (α and β- variations) through the utilization of density functional theory (DFT) and time-dependent DFT (TDDFT) methods. The topological analyses of the electron density are used to explain the relatively high stability of α isomer compared to that of β. Frontier molecular orbital analysis reveals that 17 molecules tend to show a reduced highest occupied molecular orbital–lowest unoccupied molecular orbital gap, and most of them showed a greater nonlinear optical (NLO) character compared to the parent molecule. TDDFT calculations indicate that β isomers show higher absorption maxima compared to their α counterparts. Among all the scrutinized molecules, the absorption maximum extended up to 602 nm for P 9 and it possesses the highest first-order hyperpolarizability. This study sheds light on positional isomers and their reactivity, absorption spectra, and NLO properties of D−π–A type architecture that can be suitably tuned by appropriating the π-bridge for practical applications.

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Section: Resultsmentioning

confidence: 99%

Theoretical Insights into the Structural and Optical Properties of D−π–A-based Cyanostilbene Systems of α and β Variants

Femina,

Sajith,

Remya

et al. 2024

ACS Omega

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“…NLO is a field of optics that defines the behavior of light in a medium, in which the polarization density behaves non-linearly toward electric field of coming light [13]. NLO Materials are widely used in signal processing [14], optical information [15], electronic devices [16], photosensitive communication [17], molecular scale memory devices [18], energy storage devices [19] and data storage [20]. These also possess wide rang medical applications [21], including biosensors [22], endoscopy [23], and optical surgery [24].…”

Section: Introductionmentioning

confidence: 99%

Change in nonlinear optical response of C₂₄ nanocage upon doping with lithium based superalkalis

Kosar,

Safdar,

Imran

et al. 2024

Phys. Scr.

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Density functional theory (DFT) calculations are used to analyze the change in nonlinear optical (NLO) response, electronic and geometric properties of the Li based superalkalis doped C24 nanocage. It was observed that the adsorption of Li4N, Li3O and Li2F superalkalis on C24 nanocage results in thermodynamically stable isomers (A-F). The energy gap between the highest occupied and the lowest unoccupied molecular orbitals (GH-L) is reduced after superalkalis doping on carbon (C24) nanocage. Density of states spectra depict the strong contribution of superalkalis in HOMOs of the considered complexes. Natural bond orbital (NBO) charge analysis showed that the charge is being transferred from superalkali toward C24 nanocage. The values of polarizability (αo) and hyperpolarizability (βo) showed that doping of superalkalis on C24 has a significant effect on its NLO response, resulting in a considerable increase in values of αo and βo. Li4N@C24 isomer E showed the highest βo value of 6470.74 au. Time dependent density functional theory (TD-DFT) calculations are implemented to analyze the absorption spectra. This research provides unique and highly efficient superalkalis doped C24 isomers for their applications in future electronic devices.

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“…It facilitates our understanding and design of materials, providing a comprehensive overview of their behaviour, from the Angstrom to the micrometre scale, and from the femtosecond to the millisecond [1,2]. For the understanding, prediction and design of materials, the density functional theory (DFT) method, which is an electronic structure method, can be used to predict with very good accuracy: (i) the fundamental properties of materials from their smallest constituents: atoms, unit cells and chemical bonds between atoms; and (ii) groundstate properties (ground-state energy and its derivatives, thermodynamics) as well as excited-state properties (optical absorption and emission) [1,[3][4][5]. DFT is currently a mature and widely used method for material simulations [3,[6][7][8].…”

Section: Introductionmentioning

confidence: 99%

“…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]. According to several researchers [2,4,5,38], functionalizing carbon chains is a suitable way of enhancing the electronic and optical properties of organic semiconductor compounds such as chromophores. According to Stadtmüller et al [41] , chemical functionalization provides interesting possibilities for exploiting the tunability of structural and electronic properties of organic materials, which could lead to a new class of functional materials with applications in electronics and spintronics.…”

Section: Introductionmentioning

confidence: 99%

“…While several polymers are commonly recognized for their use in functionalizing organic materials for optical and optoelectronic applications, including polymethyl methacrylate (PMMA), polystyrene (PS) and polyacrylamide [38,42,43]. Our previous work focused on the study of methyl methacrylate (MMA) for optoelectronic and optical applications [4]. In this work, we are focusing on styrene monomer, which presents a credible alternative to MMA.…”

Section: Introductionmentioning

confidence: 99%

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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.

Self Cite

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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.

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Electronic, nonlinear optical, UV–vis and NBO analysis of methyl methacrylate for optoelectronic and optical applications: DFT study and impact of conformation

Cited by 12 publications

References 45 publications

Theoretical Insights into the Structural and Optical Properties of D−π–A-based Cyanostilbene Systems of α and β Variants

Theoretical Insights into the Structural and Optical Properties of D−π–A-based Cyanostilbene Systems of α and β Variants

Change in nonlinear optical response of C₂₄ nanocage upon doping with lithium based superalkalis

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

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Electronic, nonlinear optical, UV–vis and NBO analysis of methyl methacrylate for optoelectronic and optical applications: DFT study and impact of conformation

Cited by 12 publications

References 45 publications

Theoretical Insights into the Structural and Optical Properties of D−π–A-based Cyanostilbene Systems of α and β Variants

Theoretical Insights into the Structural and Optical Properties of D−π–A-based Cyanostilbene Systems of α and β Variants

Change in nonlinear optical response of C24 nanocage upon doping with lithium based superalkalis

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

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Change in nonlinear optical response of C₂₄ nanocage upon doping with lithium based superalkalis