Dye adsorbates BrPDI, BrGly, and BrAsp on anatase TiO2(001) for dye-sensitized solar cell applications

Cakir, D.
Ellialtıoğlu, Süleyman Şinasi
Using the first-principles plane-wave pseudopotential method within density functional theory, we systematically investigated the interaction of perylenediimide (PDI)-based dye compounds (BrPDI, BrGly, and BrAsp) with both unreconstructed (UR) and reconstructed (RC) anatase TiO2(001) surfaces. All dye molecules form strong chemical bonds with surface in the most favorable adsorption structures. In UR-BrGly, RC-BrGly, and RC-BrAsp cases, we have observed that highest occupied molecular orbital and lowest unoccupied molecular orbital levels of molecules appear within band gap and conduction-band region, respectively. Moreover, we have obtained a gap narrowing upon adsorption of BrPDI on the RC surface. Because of the reduction in effective band gap of surface-dye system and possibly achieving the visible-light activity, these results are valuable for photovoltaic and photocatalytic applications. We have also considered the effects of hydration of surface to the binding of BrPDI. It has been found that the binding energy drops significantly for the completely hydrated surfaces.


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Surface and bulk properties of Zn, Cd, and ZnCd systems have been investigated by performing molecular-dynamics simulations using a recently developed empirical many-body potential energy function for these systems, which comprices two- and three-body atomic interactions. Surface reconstruction and multilayer relaxation on clean surfaces, adatom on surface, substitutional atom on surface and bulk materials, and vacancy on surface and bulk materials have been studied extensively. (C) 2004 WILEY-VCH Verlag Gm...
Phase Identification of La-Doped Hard Magnetic Barium Ferrite Using Artificial Neural Network
Sozeri, Huseyin; KÜÇÜK, İLKER; Ozkan, Husnu (Springer Science and Business Media LLC, 2011-01-01)
A model based on an artificial neural network (ANN) was designed for the simulation and estimation of 2 theta and intensity values obtained by X-Ray Diffraction (XRD) of pure and La-doped barium ferrite powders which have been synthesized in ammonium nitrate melt. Its performance is evaluated by the influences of different La content, sintering temperature, Fe/Ba ratio, and washed in HCl (or not washed in HCl) samples. The XRD patterns of samples estimated by the ANN agree well with the experimental values,...
Modeling of Magnetic Properties of Nanocrystalline La-doped Barium Hexaferrite
KÜÇÜK, İLKER; Sozeri, Huseyin; Ozkan, Husnu (Springer Science and Business Media LLC, 2011-05-01)
In this paper an artificial neural network (ANN) has been developed to compute the magnetization of the pure and La-doped barium ferrite powders synthesized in ammonium nitrate melt. The input parameters were: the Fe/Ba ratio, La content, sintering temperature, HCl washing and applied magnetic field. A total of 8284 input data set from currently measured 35 different samples with different Fe/Ba ratios, La contents and washed or not washed in HCl were available. These data were used in the training set for ...
Critical behaviour of the polarization, tilt angle, electric susceptibility and the specific heat close to the SmA-ferroelectric SmC (SmC*) phase transitions
Yurtseven, Hasan Hamit; Kilit, E. (Informa UK Limited, 2006-01-01)
This study gives the temperature dependence of the two order parameters, namely, polarization P and the tilt angle theta, when there is a biquadratic coupling P-2 theta(2) in the expansion of the Landau free energy. This applies to the electric-field-induced SmA-Ferro-Electric SmC (SmC*) phase transition. From this expansion of the Landau free energy in terms of the polarization and the tilt angle, we obtain the temperature dependence of the electric susceptibility chi and the electric field dependence of t...
Electronic structure of the chainlike compound TlSe
Ellialtıoğlu, Süleyman Şinasi; Mete, E; Shaltaf, R; Allakhverdiev, K; Gashimzade, F; Nizametdinova, M; Orudzhev, G (American Physical Society (APS), 2004-11-01)
An ab initio pseudopotential calculation using density functional theory within the local density approximation has been performed to investigate the electronic properties of TlSe, which is of chainlike crystal geometry. The energy bands and effective masses along high symmetry directions, the density of states, and valence charge density distributions cut through various planes are presented. The results have been discussed in terms of previously existing experimental and theoretical data, and comparisons ...
Citation Formats
D. Cakir, O. GÜLSEREN, E. METE, and S. Ş. Ellialtıoğlu, “Dye adsorbates BrPDI, BrGly, and BrAsp on anatase TiO2(001) for dye-sensitized solar cell applications,” PHYSICAL REVIEW B, pp. 0–0, 2009, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/57989.