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.

Topics
Density functional theory, Crystal lattices, Crystallography, Phase transitions, Work functions, Field effect transistors, Electrostatics, Bulk modulus, Gas phase, Surface and interface chemistry
© 2011 American Institute of Physics.
2011
American Institute of Physics
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