Journal
JOURNAL OF PHYSICS-CONDENSED MATTER
Volume 31, Issue 29, Pages -Publisher
IOP PUBLISHING LTD
DOI: 10.1088/1361-648X/ab18ef
Keywords
density functional theory; negative electron affinity; diamond; surface
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Funding
- Engineering and Physical Sciences Research Council (EPSRC) via the Functional Nanomaterials CDT [EP/L016648/1]
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Recent computational work has shown that light metals adsorbed onto the oxygenated diamond (1 0 0) surface have the potential to give diamond a temperature-stable negative electron affinity (NEA). Here, we use density functional theory to study three of these metals, lithium, magnesium and aluminium, on the (1 1 1) surface. We show that all three of these metals adsorbed onto the ketone O-terminated diamond surface can possess a large NEA and adsorption energies above that of H-termination at monolayer (ML) or sub-ML coverages. Adsorption onto the ether O-terminated surface gives similarly large NEAs but lower adsorption energies. These results are promising for the development of novel NEA surfaces such as those required for thermionic devices.
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