Show/Hide Menu
Hide/Show Apps
anonymousUser
Logout
Türkçe
Türkçe
Search
Search
Login
Login
OpenMETU
OpenMETU
About
About
Açık Bilim Politikası
Açık Bilim Politikası
Frequently Asked Questions
Frequently Asked Questions
Browse
Browse
By Issue Date
By Issue Date
Authors
Authors
Titles
Titles
Subjects
Subjects
Communities & Collections
Communities & Collections
Pt-incorporated anatase TiO2(001) surface for solar cell applications: First-principles density functional theory calculations
Download
index.pdf
Date
2009-03-01
Author
METE, ERSEN
Üner, Deniz
GÜLSEREN, Oğuz
ELLİALTIOĞLU, SÜLEYMAN ŞİNASİ
Metadata
Show full item record
This work is licensed under a
Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License
.
Item Usage Stats
7
views
7
downloads
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 as on the surface in the form of adsorbates. We investigated the effect of such a systematic Pt incorporation in the electronic structure of this surface for isolated and interacting impurities with an emphasis on the reduction in the band gap to visible region. Comprehensive calculations, for 1x1 surface, showed that Pt ions at interstitial cavities result in local segregation, forming metallic wires inside, while substitution for bulk Ti and adsorption drives four strongly dispersed impurity states from valence bands up in the gap with a narrowing of similar to 1.5 eV. Hence, such a contiguous Pt incorporation drives anatase into infrared regime. Pt substitution for the surface Ti, on the other hand, metallizes the surface. Systematic trends for 2x2 surface revealed that Pt can be encapsulated inside to form stable structures as a result of strong Pt-O interactions as well as the adsorptional and substitutional cases. Dilute impurities considered for 2x2 surface models exhibit flatlike defect states driven from the valence bands narrowing the energy gap suitable to obtain visible-light responsive titania.
Subject Keywords
Ab initio calculations
,
Adsorption
,
Density functional theory
,
Impurity states
,
Interstitials
,
Platinum
,
Segregation
,
Surface states
,
Surface structure
,
Titanium compounds
,
Wide band gap semiconductors
URI
https://hdl.handle.net/11511/35610
Journal
PHYSICAL REVIEW B
DOI
https://doi.org/10.1103/physrevb.79.125418
Collections
Department of Chemical Engineering, Article