Hybrid functional calculated optical and electronic structures of thin anatase TiO2 nanowires with organic dye adsorbates
Applied Surface Science
354, Part B
437 - 442
Item Usage Stats
MetadataShow full item record
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 diameters, the calculated band gaps are larger relative to the bulk values due to size effects. The role of organic light harvesting sensitizers on the absorption characteristics of the anatase nanowires has been examined using the hybrid density functional method incorporating partial exact exchange with range separation. For the lowest lying excitations, directional charge redistribution of tetrahydroquinoline (C2-1) dye shows a remarkably different profile in comparison to a simple molecule which is chosen as the coumarin skeleton. The binding modes and the adsorption energies of C2-1 dye and coumarin core on the anatase nanowires have been studied including non-linear solvation effetcs. The calculated optical and electronic properties of the nanowires with these two different types of sensitizers have been interpreted in terms of their electron-hole generation, charge carrier injection and recombination characteristics.
Density functional theory
Charge carrier injection
Electronic and optical properties
Hybrid density functional calculations
Hybrid density functional method
Optical and electronic properties
Published Version (Please cite this version)http://dx.doi.org/10.1016/j.apsusc.2015.04.086
Showing items related by title, author, creator and subject.
Balkan, N.; O'Brien-Davies, A.; Thoms, A. B.; Potter, R. J.; Poolton, N.; Adams, M. J.; Masum J.; Bek, A.; Serpenguzel, A.; Aydinli, A.; Roberts J. S. (SPIE - The International Society for Optical Engineering, 1998-01)The hot Electron Light Emission and Lasing in Semiconductor Heterostructures devices (HELLISH-1) is novel surface emitter consisting of a GaAs quantum well, within the depletion region, on the n side of Ga 1-xAlxAs p- n ...
Dynamical screening effects in hot-electron scattering from electron-hole plasma and LO-phonon modes in quantum wires Bennett, C. R.; Tanatar, B.; Constantinou, N. C. (Elsevier, 1996)We present a fully dynamical and finite temperature study of the hot-electron momentum relaxation rate and the power loss in a coupled system of electron-hole plasma and bulk LO-phonons in a quantum wire structure. ...
Imaging capability of pseudomorphic high electron mobility transistors, AlGaN/GaN, and Si micro-Hall probes for scanning Hall probe microscopy between 25 and 125 °c Akram, R.; Dede, M.; Oral, A. (American Vacuum Society, 2009)The authors present a comparative study on imaging capabilities of three different micro-Hall probe sensors fabricated from narrow and wide band gap semiconductors for scanning hall probe microscopy at variable temperatures. ...