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Simulating Constant Current STM Images of the Rutile TiO2 (110) Surface for Applications in Solar Water Splitting

Published online by Cambridge University Press:  27 February 2013

F. F. Sanches ,
G. Mallia  and
N. M. Harrison
F. F. Sanches
Affiliation:
Thomas Young Centre, Department of Chemistry, Imperial College London, South Kensington London SW7 2AZ, UK
G. Mallia
Affiliation:
Thomas Young Centre, Department of Chemistry, Imperial College London, South Kensington London SW7 2AZ, UK
N. M. Harrison
Affiliation:
Thomas Young Centre, Department of Chemistry, Imperial College London, South Kensington London SW7 2AZ, UK STFC Daresbury Laboratory, Daresbury, Warrington, WA4 4AD, UK
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Abstract

Solar water splitting has shown promise as a source of environmentally friendly hydrogen fuel. Understanding the interactions between semiconductor surfaces and water is essential to improve conversion efficiencies of water splitting systems. TiO2 has been widely adopted as a reference material and rutile surfaces have been studied experimentally and theoretically. Scanning Tunneling Microscopy (STM) is commonly used to study surfaces, as it probes the atomic and electronic structure of the surface layer. A systematic and transferable method to simulate constant current STM images using local atomic basis set methods is reported. This consists of adding more diffuse p and d functions to the basis sets of surface O and Ti atoms, in order to describe the long range tails of the conduction and valence bands (and, thus, the vacuum above the surface). The rutile TiO2 (110) surface is considered as a case study.

Keywords

surface chemistryscanning tunneling microscopy (STM)simulation
Type
Articles
Information
MRS Online Proceedings Library (OPL) , Volume 1494: Symposium F – Oxide Semiconductors and Thin Films , 2013 , pp. 339 - 344
Copyright
Copyright © Materials Research Society 2013 

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