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

Sajjad, Areeg; Sarfaraz, Sehrish; Ahsan, Annum; Bayach, Imene; Hamid, Malai Haniti S. A.; Sheikh, Nadeem S.; Ayub, Khurshid

doi:10.1021/acsomega.3c05791

Cited by 2 publications

(2 citation statements)

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“…The geometries of pure DDFP and superalkalis doped DDFP are optimized using DFT (density functional theory) functional M06-2X with 6-31+G(d,p) basis set. M06-2X is reported to be the most reliable function for the optimization of NLO based materials [53][54][55]. Literature reveals that M06-2X with 54% HF exchange is quite reliable in predicting the NLO response of the materials [56].…”

Section: Computational Methodologymentioning

confidence: 99%

“…The fluorine atoms pushed the excess electrons of the superalkali to make them diffuse excess electrons. The presence of negative charge on M 2 X (H) facing hydrocarbon (M 2 X (H) ) side indicates the superalkalide nature of M 2 X (H) [28,53]. The maximum negative charge is observed for Li 2 F (F) -DDFP-Na 2 F (H) , Na 2 F (F) -DDFP-Na 2 F (H) and K 2 F (F) -DDFP-Na 2 F (H) complexes.…”

Section: Charge Analysismentioning

confidence: 99%

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DFT investigation of M₂F superalkali doped dodecafluorophenylene (C₁₃H₁₀F₁₂) derivatives with remarkable static and dynamic NLO response

Asif,

Sarfaraz,

Shahnaz

et al. 2024

Phys. Scr.

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Herein, based on density functional theory (DFT) simulations, the static and dynamic hyperpolarizabilities of the superalkalides based on Janus molecules have been explored. The designed superalkalides M2F(F)-DDFP-M2F(H) contain Janus based Dodecafluorophenylene (DDFP) molecule doped with superalkalis on both sides acting as both electron acceptors and donors. Thermodynamic stabilities are evident from the negative values of interaction energies, which are observed in the range of -2.96 eV to -3.63 eV. The maximum interaction energy (Eint) obtained is -3.63 eV for Li2F(F)-DDFP-Li2F(H) complex. The NBO (natural bond orbital) and FMO (frontier molecular orbital) analyses confirm the true superalkalide nature of the designed complexes. FMO analysis further reveals the reduction in energy gap E(H-L) from 10.43 eV (for bare DDFP) to 3.17 eV for the designed superalkalis. Furthermore, NLO response of the studied complexes reveals that the maximum values of polarizability (617 au) and hyperpolarizability are seen for Na2F(F)-DDFP-K2F(H) (4.25×104 au) complex, which confirms the remarkable NLO response of newly designed superalkalides. Moreover, frequency dependent analysis indicates that the maximum values of simple harmonic generation (SHG), electro-optical pockel effect (EOPE) and hyper Rayleigh scattering are 7.79× 106, 2.75× 106 and 4.45 × 106 au, respectively. The EOKE and EFISHG values are 6.79× 107 and 7.68×1010 at 1339 nm suggesting significant increase in the NLO response of the reported complexes. These results manifest that our designed complexes might provide new paths towards the exceptionally high performance NLO materials. Moreover, we expect that the present work will provide guidance for designing and synthesis of superalkali based NLO materials in future.

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Section: Computational Methodologymentioning

confidence: 99%

Section: Charge Analysismentioning

confidence: 99%

DFT investigation of M₂F superalkali doped dodecafluorophenylene (C₁₃H₁₀F₁₂) derivatives with remarkable static and dynamic NLO response

Asif,

Sarfaraz,

Shahnaz

et al. 2024

Phys. Scr.

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Superalkalides based on stacked janus molecule with improved optical nonlinearity

Sohaib,

Maqbool,

Sajid

et al. 2024

Materials Science in Semiconductor Processing

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

Cited by 2 publications

References 56 publications

DFT investigation of M₂F superalkali doped dodecafluorophenylene (C₁₃H₁₀F₁₂) derivatives with remarkable static and dynamic NLO response

DFT investigation of M₂F superalkali doped dodecafluorophenylene (C₁₃H₁₀F₁₂) derivatives with remarkable static and dynamic NLO response

Superalkalides based on stacked janus molecule with improved optical nonlinearity

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

Cited by 2 publications

References 56 publications

DFT investigation of M2F superalkali doped dodecafluorophenylene (C13H10F12) derivatives with remarkable static and dynamic NLO response

DFT investigation of M2F superalkali doped dodecafluorophenylene (C13H10F12) derivatives with remarkable static and dynamic NLO response

Superalkalides based on stacked janus molecule with improved optical nonlinearity

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DFT investigation of M₂F superalkali doped dodecafluorophenylene (C₁₃H₁₀F₁₂) derivatives with remarkable static and dynamic NLO response

DFT investigation of M₂F superalkali doped dodecafluorophenylene (C₁₃H₁₀F₁₂) derivatives with remarkable static and dynamic NLO response