Journal
CHEMICAL PHYSICS LETTERS
Volume 513, Issue 1-3, Pages 17-19Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2011.07.068
Keywords
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Funding
- National Natural Science Foundation of China [50974067]
- National Basic Research Program of China [2007CB613606]
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Various hybrid functionals have been applied in wurtzite ZnO bandgap calculation on all-electron basis sets. Among these hybrid functionals, M06 suite provides best performance, giving a 3.53 eV bandgap, the most accurate among all kinds of all-electron approaches so far. Therefore, M06 has the great potential in predicting ZnO defects properties, which can be applied in semiconductor materials. (C) 2011 Elsevier B. V. All rights reserved.
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