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An H atom inserted into hydrogen monolayer on the Si(100)-2x1 surface hasbeen studied using the density functional theory. Hydrogen-induced defects wereconsidered in their neutral, negative, and positive charge states. It was foundthat hydrogen atom forms a dihydride unit on the surface in the most stableneutral and negative charge states. Hydrogen located in the groove betweendimer rows and bonded with a second-layer Si atom is also one of the moststable negative charge states. In the positive charge state, hydrogen forms athree-center bond inside a Si dimer, Si-H-Si, similar to the bulk case. Acomparison of simulated scanning tunneling microscopy (STM) images withexperimental data available in the literature showed that neutral andnegatively charged hydrogen-induced defects were already observed inexperiments. The results reveal that the adsorption position of an H atominserted into the Si(100)-2x1-H surface is determined by the charge state ofthe hydrogen-induced defect.

Hydrogen inserted into the Si(100)-2x1-H surface: A first-principles study