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Author |
Varley, J.B.; Peelaers, H.; Janotti, A.; van de Walle, C.G. |
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Title |
Hydrogenated cation vacancies in semiconducting oxides |
Type |
A1 Journal article |
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Year  |
2011 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
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Volume |
23 |
Issue |
33 |
Pages |
334212,1-334212,9 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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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. |
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Publisher |
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Place of Publication |
London |
Editor |
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Wos |
000294060600014 |
Publication Date |
2011-08-04 |
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Edition |
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ISSN |
0953-8984;1361-648X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.649 |
Times cited |
125 |
Open Access |
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Notes |
; We gratefully acknowledge useful discussions with M D Mc-Cluskey, O Bierwagen and J Speck. The work was supported by the NSF MRSEC Program (DMR05-20415), the Flemish Science Foundation (FWO-VI), the Belgian American Educational Foundation, and by Saint-Gobain Research, and made use of computing facilities at CNSI (NSF grant No. CHE-0321368), TeraGrid and TACC (NSF grant No. DMR070072N), and NERSC (DOE Office of Science Contract No. DE-AC02-05CH11231). ; |
Approved |
Most recent IF: 2.649; 2011 IF: 2.546 |
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Call Number |
UA @ lucian @ c:irua:92415 |
Serial |
1534 |
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