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Trinity College Dublin

Modelling the atomic and electronic structure of SnO with DFT and van der Waals corrections.

Research Field: 
Chemistry
Resource Type: 
Storage
Resource Type: 
Compute
Resource Class: 
A
Lead PI: 
Prof. Graeme Watson
Abstract: 
The modelling of p-type semiconductors is important in the development of thin-film transistors (TFTs). Expitaxially grown thin films of tin monoxide have been shown to give enhanced performance over previously reported p-type channel oxide TFTs. SnO is a layered material, with strong van der Waals existing between the layers. Although standard DFT methods have been used the model the electronic structure, they fail to accurately model the atomic structure due to van der Waals interactions being neglected in DFT. The aim of this work, therefore, is to investigate the use of van der Waals corrections to enable the correct structural prediction of SnO. This will be studied using not only standard DFT methods, but also using the hybrid HSE06 and PBE0 functionals, which will allow for a more accurate description of the electronic structure.
Start Date: 
02/2011
Duration: 
12.00months

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