Authors
J Buckeridge, Charles Richard A Catlow, MR Farrow, Andrew J Logsdail, DO Scanlon, TW Keal, P Sherwood, SM Woodley, AA Sokol, A Walsh
Publication date
2018/5/25
Journal
Physical Review Materials
Volume
2
Issue
5
Pages
054604
Publisher
American Physical Society
Description
The source of -type conductivity in undoped transparent conducting oxides has been a topic of debate for several decades. The point defect of most interest in this respect is the oxygen vacancy, but there are many conflicting reports on the shallow versus deep nature of its related electronic states. Here, using a hybrid quantum mechanical/molecular mechanical embedded cluster approach, we have computed formation and ionization energies of oxygen vacancies in three representative transparent conducting oxides: , and ZnO. We find that, in all three systems, oxygen vacancies form well-localized, compact donors. We demonstrate, however, that such compactness does not preclude the possibility of these states being shallow in nature, by considering the energetic balance between the vacancy binding electrons that are in localized orbitals or in effective-mass-like diffuse orbitals. Our results show that …
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