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Modelling Charge defects in SnO2 in a localised basis set

Research Field
Chemistry
Resource Type
Compute
Resource Class
C
Code
TCD_10_00201
Abstract
The unusual properties Transparent Conducting Oxides are the results of defects within their crystal structures. In particular it is important to understand the effect of the fermi level on the charge state of the native defects, in particular the oxygen vacancy. Localised basis set codes are attractive as they allow the implementation of hybrid density functionals in a efficient manner. This project will explore the calculation of charge defects in the SnO2 system using the CRYSTAL code.
Duration
12.00months
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Declaration 2
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