Title
Hydrogenated cation vacancies in semiconducting oxides Hydrogenated cation vacancies in semiconducting oxides
Author
Faculty/Department
Faculty of Sciences. Physics
Publication type
article
Publication
London ,
Subject
Physics
Source (journal)
Journal of physics : condensed matter. - London
Volume/pages
23(2011) :33 , p. 334212,1-334212,9
ISSN
0953-8984
ISI
000294060600014
Carrier
E-only publicatie
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
Using first-principles calculations we have studied the electronic and structural properties of cation vacancies and their complexes with hydrogen impurities in SnO2, In2O3 and β-Ga2O3. We find that cation vacancies have high formation energies in SnO2 and In2O3 even in the most favorable conditions. Their formation energies are significantly lower in β-Ga2O3. Cation vacancies, which are compensating acceptors, strongly interact with H impurities resulting in complexes with low formation energies and large binding energies, stable up to temperatures over 730 °C. Our results indicate that hydrogen has beneficial effects on the conductivity of transparent conducting oxides: it increases the carrier concentration by acting as a donor in the form of isolated interstitials, and by passivating compensating acceptors such as cation vacancies; in addition, it potentially enhances carrier mobility by reducing the charge of negatively charged scattering centers. We have also computed vibrational frequencies associated with the isolated and complexed hydrogen, to aid in the microscopic identification of centers observed by vibrational spectroscopy.
E-info
https://repository.uantwerpen.be/docman/iruaauth/f7bc8c/10443c417ef.pdf
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