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Large-scale SCC-DFT...
Large-scale SCC-DFTB calculations of reconstructed polar ZnO surfaces
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- Huber, Stefan E. (author)
- Uppsala universitet,Institutionen för kemi - Ångström
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- Hellström, Matti (author)
- Uppsala universitet,Strukturkemi
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Probst, Michael (author)
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- Hermansson, Kersti (author)
- Uppsala universitet,Strukturkemi
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- Broqvist, Peter (author)
- Uppsala universitet,Strukturkemi
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(creator_code:org_t)
- Elsevier BV, 2014
- 2014
- English.
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In: Surface Science. - : Elsevier BV. - 0039-6028 .- 1879-2758. ; 628, s. 50-61
- Related links:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Subject headings
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- We present a theoretical study of a range of surface defects for the most abundant polar ZnO(0001)/(000 (1) over bar) surfaces using a tight binding approach with self-consistent charges (SCC-DFTB). We find that a combination of triangular pits at the Zn-terminated surface and a strongly ordered hexagonal defect pattern at the O-terminated surface constitutes a very stable reconstruction, in excellent agreement with experimental findings. On the whole, the SCC-DFTB method describes the polar surfaces of ZnO very well, and at a low computational cost which allows for the investigation of larger - and more realistic - surface structures compared to previous studies. Such large-scale calculations show that, at the Zn-terminated surface, the reconstruction results in a high density of one-layer deep triangular pit-like defects and surface vacancies which allow for a high configurational freedom and a vast variety of defect motifs. We also present extensive tests of the performance of the SCC-DFTB method in comparison with DFT results.
Subject headings
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
Keyword
- ZnO
- Polar surfaces
- SCC-DFTB
- DFT
Publication and Content Type
- ref (subject category)
- art (subject category)
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