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First-principles study of the electronic and opt ... (No replies)
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A postdoctoral position is available at the Physics Department of the University of Antwerp (Belgium).
Brief description of project: Titania (titanium dioxide, TiO2) are undoubtedly the most widely studied photocatalysts. One of the main limiting factors that limits the photocatalytic activity is the large band gap of TiO2. Exposing TiO2 to a high-temperature treatment under reducing conditions leads to a grey or black color. This is due to the formation of intrinsic defects such as Ti3+ and oxygen vacancies. In this project we will investigate with first-principles electronic structure calculations the role of intrinsic defects in the photocatalytic behavior of TiO2.
While defect ab initio studies have been performed extensively for bulk TiO2, they are almost absent for nanostructures. The reason is that the well-defined approach to treat isolated defects in bulk, the so-called jellium model, cannot be transferred directly to nanostructures (like a slab with two surfaces). In particular, it is impossible to study the charged state of a defect as it leads to a Coulomb divergence. In recent years, this problem has been recognized, and several methodologies to circumvent it have been proposed in literature. These different methodologies will be compared in this project.
The project is in close collaboration with experimental groups.
The contract is initially offered for one year with a possible extension for an additional year upon mutual agreement.
Qualifications:
(i) a PhD in Physics or a related field is required with proven experience in first-principles electronic structure calculations in the field of condensed matter physics.
(ii) Good presentation and writing skills in English are required.
(iii) Experience with Python is highly appreciated.
Further enquiries should be directed to Dirk Lamoen (email: [email protected]) and Bart Partoens ([email protected]), accompanied with a CV and a cover letter.