WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection
Permanent URI for this collectionhttps://hdl.handle.net/11147/7150
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Article Citation - WoS: 11Citation - Scopus: 13Electrical, Photodiode, and Dft Studies of Newly Synthesized Pi-Conjugated Bodipy Dye-Based Au/Bod-dim Device(Elsevier, 2021) Şahin, Muhammet Ferit; Taşcı, Enis; Emrullahoğlu, Mustafa; Gökçe, Halil; Tuğluoğlu, Nihat; Eymur, SerkanA pi-conjugated 4,4-difluoro-4- bora-3a,4a-diaza-s-indacene (BODIPY) dimer (BOD-Dim) compound has been synthesized and characterized. The optimized molecular structure, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) simulations, and static isotropic polarizability of the isolated compound were computed via the Gaussian program. The simulated static dielectric constant value was calculated. The effect of the BOD-Dim interlayer on the diode characteristics of the Au/n-Si diode was investigated. The electrical and photovoltaic parameters of the Au/BOD-Dim/n-Si/In diode such as ideality factor (n), barrier height (phi B), open-circuit voltage (Voc), short-circuit current (Jsc), photosensitivity (S), and photoresponsivity (R) have been investigated by current-voltage measurements at dark and under various illumination intensities. The possible current conduction mechanism has been examined through the forward bias ln (IF)-ln(VF) and ln(IR)-VR1/2 characteristics. All obtained results confirmed that Au/BOD-Dim/n-Si/In diode exhibits a photovoltaic behavior and presents great potential as a photosensor for optoelectronic device applications.Article Citation - WoS: 18Citation - Scopus: 18A Computational Study on the Excited State Properties of a Cationic Cyanine Dye: Ttbc(Elsevier Ltd., 2011) Karaca, Sıla; Elmacı Irmak, Nuran; Elmacı, NuranThe ground and excited state behaviors of a biologically important mitochondria selective dye, 5,5',6,6'-tetrachloro-1,1',3,3'-tetraethyl-benzimidazolo carbocyanine (TTBC), were investigated in order to give useful information related to the enhancement of its electronic and optical properties. DFT and TDDFT levels of theory with different functionals and basis sets were used. The results obtained by using PBEPBE/6-31+G(d,p)/C-PCM are in good agreement with the experiments. The potential energy surface sections of TTBC were explored and the geometry optimized in the first excited state, S 1, to analyze the fluorescence spectrum of the dye. There are two distinct minima on the S 1 surface, one located near the ground state geometry and an energetically favorable twisted geometry, having a charge transfer character. The observation of similar ground and excited state dipoles as well as solvent-independent fluorescence and absorption wavelengths reveals that there is no competition between the two minima; the emission is dominantly coming from the more planar configuration.Article Citation - WoS: 3Citation - Scopus: 3Synthesis and Raman Spectroscopic Investigation of a New Self-Assembly Monolayer Material 4-[n Acid for Organic Light-Emitting Devices(John Wiley and Sons Inc., 2011) Kurt, Mustafa; Okur, Salih; Demiç, Şerafettin; Karpagam, J.; Sundaraganesan, N.We have synthesized 4-[N-phenyl-N-(3-methylphenyl)-amino]-benzoic acid (4-[PBA]) and investigated its molecular vibrations by infrared and Raman spectroscopies as well as by calculations based on the density functional theory (DFT) approach. The Fourier transform (FT) Raman, dispersive Raman and FT-IR spectra of 4-[PBA] were recorded in the solid phase. We analyzed the optimized geometric structure and energies of 4-[PBA] in the ground state. Stability of the molecule arising from hyperconjugative interactions and charge delocalization was studied using natural bond orbital analysis. The results show that change in electron density in the δ* and π* antibonding orbitals and E 2 energies confirm the occurrence of intramolecular charge transfer within the molecule. Theoretical calculations were performed at the DFT level using the Gaussian 09 program. Selected experimental bands were assigned and characterized on the basis of the scaled theoretical wavenumbers by their total energy distribution. The good agreement between the experimental and theoretical spectra allowed positive assignment of the observed vibrational absorption bands. Finally, the calculation results were applied to simulate the Raman and IR spectra of the title compound, which show agreement with the observed spectra.Article Citation - WoS: 10Citation - Scopus: 11A Theoretical Study on the Ground and Excited State Behaviors of Ttbc Related Carbocyanine Dyes(Elsevier Ltd., 2009) Karaca, Sıla; Elmacı, NuranThe effects of functional groups on the benzimidazole rings, length of the conjugated chain and alkyl groups bonded to the nitrogen atoms on the ground and excited state behaviors of the 1,1′,3,3′-tetraethyl-5,5′,6,6′-tetrachlorobenzimidazolocarbocyanine (TTBC or JC-1) have been analyzed via quantum chemical methods. DFT and TDDFT with B3LYP/6-31G(d,p) level of theory were used for the ground and excited state calculations, respectively. It has been found that TTBC has a very rigid geometry; no significant effect of functional groups has been predicted either as donor or acceptor on its optimum structure. However, the length of alkyl groups changes the structure of the molecule. It is possible to increase λmax of TTBC based carbocyanine dye with NH2, butyl/propyl and increasing polymethine chain length.