Silicon adsorption on the (111) surface of TiN, AlN and TaN compounds.

The interaction of a Si atom with the (111) surface of AlN, TiN, and TaN compounds has been studied using ab initio calculations. The most energetically favorable adsorption positions of Si atoms were found to be FCC and HCP holes. It was shown that silicon atoms have the highest binding energies on the AlN(111) and TiN(111) surfaces terminated by nitrogen atoms and on the TaN(111) surface terminated by tantalum. The valence electron density distribution has been studied to identify the type of Si atom bond with the (111) surface of AlN, TiN, and TaN compounds. [ABSTRACT FROM AUTHOR]