Bonding or antibonding position of hydrogen in silicon

Abstract

We present calculations of hydrogen bonding in a crystalline silicon lattice using covalent two-electron bond theory. It is found that, due to rehybridization of the silicon bonds, the stable position of the hydrogen atom lies outside the silicon vacancy. Our model supports all the relevant experimental data, especially the channeling and infrared measurements on crystalline silicon implanted with protons, as well as experiments on donor and acceptor passivation by hydrogen.