Computational Screening of Useful Hole Electron Dopants in SnO2

Grauzinyte, Migle and Goedecker, Stefan and Flores-Livas, Jose A.. (2017) Computational Screening of Useful Hole Electron Dopants in SnO2. Chemistry of Materials, 29 (23). pp. 10095-10103.

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Official URL: http://edoc.unibas.ch/58465/

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Doped tin dioxide (SnO2) is an important semiconductor that is already used in diverse applications. However, to determine the entire potential of this material in more advanced applications of optoelectronics, further improvements in electrical properties are necessary. In this work, we perform an extensive search for useful substitutional dopants of SnO2. We use a well-converged protocol to scan the entire periodic table for dopants, finding excellent agreement between our predictions and those substitutional dopants that have been experimentally examined to date. The results of this large-scale dopant study allow us to better understand the doping trends in this important transparent conductive oxide material.
Faculties and Departments:05 Faculty of Science > Departement Physik > Physik > Physik (Goedecker)
UniBasel Contributors:Goedecker, Stefan
Item Type:Article, refereed
Article Subtype:Research Article
Publisher:American Chemical Society
Note:Publication type according to Uni Basel Research Database: Journal article
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Last Modified:15 Jan 2018 14:31
Deposited On:15 Jan 2018 14:31

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