FIRST-PRINCIPLES STUDY OF OXYGEN-VACANCY Cu2O (111) SURFACE
2012 ◽
Vol 11
(06)
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pp. 1261-1280
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Keyword(s):
Geometric and electronic properties and vacancy formation energies for two kinds of oxygen-vacancy Cu 2 O (111) surfaces have been investigated by first-principles calculations. Results show that the relaxation happens mainly on the top three trilayers of surfaces. Two vacancies trap electrons of -0.11e and -0.27e, respectively. The effects of oxygen vacancies on the electronic structures are found rather localized. The electronic structures suggest that the oxygen vacancies enhance the electron donating ability of the surfaces to some extent. The energies of 1.75 and 1.43 eV for the formation of oxygen vacancies are rather low, which indicates the partially reduced surfaces are stable and easy to produce.
2016 ◽
Vol 18
(28)
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pp. 18978-18984
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2005 ◽
Vol 475-479
◽
pp. 3111-3114
2005 ◽
Vol 475-479
◽
pp. 3095-3098
2011 ◽
Vol 109
(4)
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pp. 044306-044306-5
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Keyword(s):
2016 ◽
Vol 4
(23)
◽
pp. 5214-5221
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2004 ◽
Vol 272-276
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pp. 1372-1373
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Keyword(s):
Keyword(s):