Synthesis, spectroscopic characterization, crystal structure, Hirshfeld surface analysis, linear and NLO properties of new hybrid compound based on tin fluoride oxalate and organic amine molecule (C12N2H9)2[SnF2(C2O4)2]2H2O

Gheribi, Rima; Hadji, Djebar; Ghallab, Rochdi; Medjani, Meriem; Benslimane, Meriem; Trifa, Chahrazed; Dénès, Georges; Mérazig, Hocine

doi:10.1016/j.molstruc.2021.131392

Cited by 23 publications

(2 citation statements)

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“…A similar behavior is observed for polaronic state (Th*), where the minimum energy gap is seen for 9Th* (4.00 eV) with the maximum hyperpolarizability value of 2.7 × 10 4 au (see Figure ). The similar observation (inverse relation) is reported in some recent papers. − However, in certain cases, a direct relationship between hyperpolarizability and energy gap is also obtained. − …”

Section: Resultssupporting

confidence: 85%

Enhancement in Nonlinear Optical Response of Oligothiophenes by Induction of Polarons

Ejaz

Sarfaraz

Ayub

2023

ACS Appl. Electron. Mater.

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In this study, the electronic and nonlinear optical properties of neutral ((nTh) and polaronic states (nTh*) of oligothiophenes are studied. Electronic properties are evaluated through HOMO−LUMO gap, ionization potential (IP), and electronic affinity (EA). The results of global reactivity descriptors also indicate the stability of nTh*. The linear and nonlinear optical properties are evaluated through the polarizability and static and dynamic hyperpolarizabilities. The polaronic states of these polymers show high hyperpolarizability (β o ) up to 2.7 × 10 4 au as compared to neutral counterparts. This remarkable increase is mainly due to low transition energies arising from the induction of polaron. The NLO response of polaron-based oligothiophenes are much better than their neutral counterparts. Furthermore, the frequency dependent calculations for polaronic state of oligothiophenes (nTh*) are also performed at commonly used laser frequencies of 532 and 1064 nm. The results of frequency dependent calculations reveal that the values of dynamic hyperpolarizability are more pronounced than static hyperpolarizability. Time-dependent calculations show enough transparency of polaronic state of nTh* in the UV region, which reveals that the materials show good NLO response and could be used in the field of optoelectronics.

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Section: Resultssupporting

confidence: 85%

Enhancement in Nonlinear Optical Response of Oligothiophenes by Induction of Polarons

Ejaz

Sarfaraz

Ayub

2023

ACS Appl. Electron. Mater.

View full text Add to dashboard Cite

show abstract

“…Molecular-based materials exhibiting second-order nonlinear optical (NLO) properties have gathered important consideration in topical periods outstanding to their involvement in novel scientific phenomena and their prospective applications in growing fields such as optoelectronic technologies, telecommunications, optical switching, and signal processing [ 49 ]. The total dipole moment was determined using the implementation of DFT with the WB97XD functional and the cc-pVDZ basis set.…”

Section: Resultsmentioning

confidence: 99%