Abstract
The stability and work function of the (001), (110), and (111) surfaces of ordered TaCxN1−x crystals with various possible terminations were studied using density functional theory calculations. Among all surfaces considered, those with (001) orientations were found to be the most stable. The work function of these (001) stable surfaces increases monotonically from the pure TaN value of 3.3 eV to the pure TaC value of 3.8 eV. However, this variation is far surpassed by the strong dependence of the work function on the surface orientation and chemistry, regardless of the bulk alloy composition.
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