Browsing by Author "Gülseren, Oğuz"
Now showing items 1-12 of 12
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Anatase TiO2 nanowires functionalized by organic sensitizers for solar cells: A screened Coulomb hybrid density functional study
Ünal, Hatice; Günceler, Deniz; Gülseren, Oğuz; Ellialtioğlu, Şinasi; Mete, Ersen (Amer Inst Physics, 2015)The adsorption of two different organic molecules cyanidin glucoside (C21O11H20) and TA-St-CA on anatase (101) and (001) nanowires has been investigated using the standard and the range separated hybrid density functional ... -
DFT study of noble metal impurities on TiO2(110)
Mete, Ersen; Gülseren, Oğuz; Ellialtıoğlu, Şinasi (Springer, 2012)Atomic and electronic structures of TiO2(110) surface with possible adsorptional, substitutional and interstitial Au or Pt elemental impurities at full and one-sixth monolayer concentrations were investigated by density ... -
Double perovskite structure induced by co addition to pbtio3: Insights from dft and experimental solid-state NMR spectroscopy
Mete, Ersen; Odabaşı, Selda; Mao, Haiyan; Chung, Tiffany; Ellialtıoğlu, Şinasi; Reimer, Jeffrey A.; Gülseren, Oğuz; Üner, Deniz (Amer Chemical Soc, 2019)The effects of Co addition on the chemical and electronic structure of PbTiO3 were explored both by theory and through experiment. Cobalt was incorporated into PbTiO3 during the sol-gel process with the X-ray diffraction ... -
Dye adsorbates BrPDI, BrGly, and BrAsp on anatase TiO2(001) for dye-sensitized solar cell applications
Çakır, Deniz; Gülseren, Oğuz; Mete, Ersen; Ellialtıoğlu, Şinasi (Amer Physical Soc, 2009)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 ... -
Effect of molecular and electronic structure on the light-harvesting properties of dye sensitizers
Mete, Ersen; Üner, Deniz; Çakmak, Mehmet; Gülseren, Oğuz; Ellialtoğlu, Süleyman Şinasi (Amer Chemical Soc, 2007)The systematic trends in structural and electronic properties of perylenediimide (PDI)-derived dye molecules have been investigated by DFT calculations based on the projector-augmented wave (PAW) method including ... -
Electronic structures and optical spectra of thin anatase TiO2 nanowires through hybrid density functional and quasiparticle calculations
Ünal, Hatice; Gülseren, Oğuz; Ellialtıoğlu,Şinasi; Mete, Ersen (Amer Physical Soc, 2014)The electronic properties of quasi-one-dimensional anatase TiO2 nanostructures, in the form of thin nanowires having (101) and (001) facets, have been systematically investigated using the standard, hybrid density functional ... -
Elucidating the barriers on direct water splitting: Key role of oxygen vacancy density and coordination over PbTiO3 and TiO2
Mete, Ersen; Ellialtıoğlu, Şinasi; Gülseren, Oğuz; Üner, Deniz (Amer Chemical Soc, 2021)In this work, using the state-of-the-art first-principles calculations based on density functional theory, we found that the concentration and coordination of surface oxygen vacancies with respect to each other were critical ... -
Hybrid functional calculated optical and electronic structures of thin anatase TiO2 nanowires with organic dye adsorbates
Ünal, Hatice; Günceler, Deniz; Gülseren, Oğuz; Ellialtioğlu, Şinasi; Mete, Ersen (Elsevier Science BV, 2015)The electronic and optical properties of thin anatase TiO2 (1 0 1) and (0 0 1) nanowires have been investigated using the screened Coulomb hybrid density functional calculations. For the bare nanowires with sub-nanometer ... -
Interaction of brpdı, brgly, and brasp with the rutile tio2(110) surface for photovoltaic and photocatalytic Applications: A first-principles study
Çakır, Deniz; Gülseren, Oğuz; Mete, Ersen; Ellialtıoğlu,Şinasi (Amer Chemical Soc, 2011)The adsorption of perylenediimide (PDI)-based dye compounds (BrPDI, BrGly, and BrAsp) on the defect-free unreconstructed (UR) rutile TiO2(110) surface has been studied using total energy pseudopotential calculations based ... -
Modification of TiO2(001) surface electronic structure by Au impurity investigated with density functional theory
Mete, Ersen; Gülseren, Oğuz; Ellialtıoğlu, Şinasi (Amer Physical Soc, 2009)We have used density functional theory calculations based on the projector augmented wave method to investigate the electronic structure of Au-incorporated anatase TiO2(001) surface. Due to the coordination with several ... -
Pt-incorporated anatase TiO2 (001) surface for solar cell applications: First-principles density functional theory calculations
Mete, Ersen; Uner, Deniz O.; Gülseren, Oğuz; Elli̇altıoǧlu, Şinasi (Amer Physical Soc, 2009)First-principles density functional theory calculations were carried out to determine the low energy geometries of anatase TiO2(001) with Pt implants in the sublayers as substitutional and interstitial impurities as well ... -
Range-separated hybrid density functional study of organic dye sensitizers on anatase tio2 nanowires
Ünal, Hatice; Günceler, Deniz; Gülseren, Oğuz; Ellialtıoğlu, Süleyman Şinasi; Mete, Ersen (Amer Chemical Soc, 2014)The adsorption of organic molecules coumarin and the donor-p-acceptor type tetrahydroquinoline (C2-1) on anatase (101) and (001) nanowires has been investigated using screened Coulomb hybrid density functional theory ...
