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Termination-dependent electronic structure and atomic-scale screening behavior of the Cu2O(111) surface
Alexander Gloystein1, Niklas Nilius1, Claudine Noguera2
1Carl von Ossietzky Universität, Institut für Physik, D-26111 Oldenburg, Germany.
Journal of Physics. Condensed Matter : an Institute of Physics Journal
|September 9, 2021
Summary
This study clarifies the atomic structure of Cu2O(111) surfaces using scanning tunneling microscopy and theory. Results confirm Cu-deficient reconstructions, differing electronically from stoichiometric surfaces, impacting surface reactivity understanding.
Area of Science:
- Surface Science
- Materials Science
- Computational Chemistry
Background:
- The Cu2O(111) surface exhibits (1x1) and (√3x√3)R30° terminations, frequently observed but with debated atomic structures.
- Understanding these structures is crucial for predicting surface reactivity in various applications.
Purpose of the Study:
- To elucidate the electronic characteristics of the (1x1) and (√3x√3)R30° terminations of the Cu2O(111) surface.
- To resolve the controversy regarding the composition and atomic structure of these terminations.
Main Methods:
- Combining scanning tunneling microscopy (STM) with differential conductance (dI/dV) spectroscopy.
- Employing hybrid density functional theory (DFT) simulations.
- Analyzing field emission resonances for work function determination.
Main Results:
- Experimental electronic signatures confirm recent assignments of the (1x1) termination to a Cu-deficient (CuD) structure and the (√3x√3)R30° termination to a nano-pyramidal reconstruction.
- Electronic characteristics differ significantly from stoichiometric or O-deficient surfaces due to distinct screening charge localization.
- Conduction band onset and work function measurements provide unambiguous structural confirmation.
Conclusions:
- The study provides definitive electronic evidence for Cu-deficient reconstructions on Cu2O(111).
- These findings challenge previous assumptions about surface composition and structure.
- The distinct electronic properties of these terminations necessitate a revised understanding of Cu2O(111) surface reactivity.
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