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Field Emission of Diamond Surfaces by Time-Dependent Density-Functional Calculations

The electron field emission (FE) of diamond C(100) 2×1 surfaces has been investigated using time-dependent density-functional calculations. Dangling-bond (DB) states are found to be the main source of FE current of a clean surface. Notwithstanding the disappearance of the DB states by hydrogen (H) termination of a surface, FE current increases compared with that from the clean surface. An important finding from a comparison with the FE of graphitic ribbons is that the electronic structures being influenced by either carbon atom geometry or H termination govern the microscopic mechanism of the FE of carbon materials.