AB initio studies of cubic boron nitride bulk and surface properties

Zincblende BN is also known as borazon, sphalerite-BN or β-BN, but will be referred to as c-BN in this text. It is the 2^nd hardest material (49 GPa) after diamond with a melting point > 3000 K. It has the 2^nd highest thermal conductivity after diamond and its thermal expansion coefficient is less than any other III-V compound or group IV element except diamond. It does not occur naturally, but can be produced via high temperature (+1000 K), high pressure (+2 GPa) synthesis, or using a deposition process such as chemical vapor deposition. Its properties make it desirable for use in cutting saws, drill tips, dies, coatings, diodes, heat conductors, and heat sinks [1,2,3,4]. Cubic BN has been studied by density functional theory (DFT) simulations and there is literature examining its bulk [5,6,7] and surface [8,9,10] properties. The preferred cleavage planes of c-BN are the {110} [11,12] but there are no experimental data of its surface energy or work function. We here obtained the surface structure, energy, and work function of the c-BN (110) using DFT calculations.