Journal
CARBON
Volume 159, Issue -, Pages 9-15Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.carbon.2019.12.003
Keywords
Oxidized diamond surface; Surface reconstruction; Ab initio calculation; Band structure
Funding
- National Natural Science Foundation of China [11504325, 50972129, 50602039]
- Natural Science Foundation of Zhejiang Province [LQ15A040004]
- Key Project of the National Natural Science Foundation of China [U1809210]
- International Science and Technology Cooperation Programme of China [2014DFR51160]
- National Key Research and Development Program of China [2016YFE0133200]
- One Belt and One Road International Cooperation Project from Key Research and Development Program of Zhejiang Province [2018C04021]
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A candidate ground state of the technologically important oxidized diamond (100) surface is identified via theoretical calculations. Ab initio calculations indicate that the proposed methoxyacetone surface structure, containing both carbonyl and epoxide groups, is the most stable reconstruction at ambient and elevated temperatures. This finding is expected to solve the long-standing structural uncertainty regarding the oxidized diamond (100) surface. The prominence of this configuration gives rise to remarkable electronic properties: the highest occupied and lowest unoccupied surface states are lowered and raised, respectively, relative to that of a clean or hydrogenated surface. Therefore, surface electronic states have little effect on the bulk band gap, which makes it an electronically nearly surface-free reconstruction. This may have profound implications for the development of diamond-based nano-electronics and efficient single-photon emitters for quantum information processing and sensing. (C) 2019 Published by Elsevier Ltd.
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