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Tuesday, October 19, 2004 - 2:00 PM
GEN 1.1

Ab Initio Studies of Bulk and Surface Properties of Cubic Boron Nitride

N. E. Ooi, J. B. Adams, Arizona State University, Tempe, AZ

Cubic boron nitride (c-BN) has many current and potential applications. Its mechanical and thermal properties make it desirable for use in cutting saws, drill tips, grinders, dies, and wear – resistant coatings. Its electrical and optical properties make it a promising material in the semiconductor industry in applications such as diodes and heat sinks. Despite the importance and possible uses of c-BN, there is a scarcity of data on it surface properties. Specifically, there is no published experimental literature providing the work function or surface energy of any specific c-BN surface. The preferred cleavage planes of c-BN are the {110} but there are no published calculations of its surface energy or work function. We believe these parameters are important for increasing and improving the use of c-BN and have therefore obtained the surface structure, surface energy, and work function of the cubic boron nitride (110) surface using density functional theory calculations. The surface energy calculated using the LDA (GGA) is 5.36 (4.66) J/m2 and the work function is 3.6 (5.9) eV. Geometry minimization (LDA and GGA) of the stoichiometric BN (110) surface results in small oscillations in the (110) inter-planar spacings that decay to zero after five atomic layers. Oscillations are more pronounced for the boron atoms than the nitrogen atoms, and the final surface has the nitrogen atoms about 0.2 Å higher than the boron atoms.

Summary: We calculated the surface energy, structure, and work function of the cubic boron nitride (110) surface using density functional theory. Calculations were done using plane waves, pseudopotentials, and both the LDA and GGA. Our surface energy and work function data is the first available for the cubic boron nitride (110)