Ersen Mete

Range-separated hybrid exchange-correlation functional analyses of anatase TiO2doped with W, N, S, W/N, or W/S

Electronic properties and atomic structures of W, N, S, W/N, and W/S dopings of anatase TiO_2 have been systematically investigated using the density functional theory (DFT). The exchange and correlation effects have been treated with Heyd, Scuseria and Ernzerhof (HSE) hybrid functional. Mixing traditional semi-local and non-local screened Hartree-Fock (HF) exchange energies, the HSE method corrects the band gap and also improves the description of anion/cation derived gap states. Enhanced charge carrier dynamics, observed for W/N codoped titania, can partly be explained by the passivative modifications of N 2p and W 5d states on its electronic structure. Following this trend we have found an apparent band gap narrowing of 1.03 eV for W/S codoping. This is due to the large dispersion of S 3p states at the valance band (VB) top extending its edge to higher energies and Ti--S--W hybridized states appearing at the bottom of the conduction band (CB). W/S-TiO_2 might show strong visible light response comparable to W/N codoped anatase catalysts.

A theoretical analysis of small Pt particles on rutile TiO2(110) surfaces

The adsorption profiles and electronic structures of

Pt-incorporated anatase TiO2(001) surface for solar cell applications : First-principles density functional theory calculations

{\text{Pt}}_{n}(n=1\char21{}4)

Electronic structure of the chainlike compound TlSe

clusters on stoichiometric, reduced and reconstructed rutile

Pentacene Multilayers on Ag(111) Surface

{\text{TiO}}_{2}(110)

Modification ofTiO2(001)surface electronic structure by Au impurity investigated with density functional theory

surfaces were systematically studied using on site

Mg adsorption on Si(001) surface from first principles

d\text{\ensuremath{-}}d

Electronic structures and optical spectra of thin anataseTiO2nanowires through hybrid density functional and quasiparticle calculations

Coulomb interaction corrected hybrid density-functional-theory (DFT) calculations. The atomic structure of small Pt cluster adsorbates mainly depends on the stoichiometry of the corresponding titania support. The cluster shapes on the bulk terminated ideal surface look like their gas phase low-energy structures. However, for instance, they get significantly distorted on the reduced surfaces with increasing oxygen vacancies. On nonstoichiometric surfaces, Pt-Ti coordination becomes dominant in the determination of the adsorption geometries. The electronic structure of

Electronic and optical properties of Cr and Cr?N doped anatase TiO2 from screened Coulomb hybrid calculations

{\text{Pt}}_{n}/{\text{TiO}}_{2}(110)

Influence of Steps on the Tilting and Adsorption Dynamics of Ordered Pentacene Films on Vicinal Ag(111) Surfaces

systems cannot be correctly described by pure DFT methods, particularly for nonstoichiometric cases due to the inappropriate treatment of the correlation for