The Journal of Physical Chemistry C
2023
A1
Published while none of the authors were employed at the CMM
Abstract
The adsorption of cyclic (alkyl) (amino) carbenes on the monohydride Si(001) surface is explored within density-functional theory. Two different adsorption mechanisms are investigated: the carbene insertion in Si–H bonds and the binding to a surface defect with missing hydrogen. The relative stability of these configurations depends on the hydrogen chemical potential, i.e., the surface preparation conditions as well as on the molecular side groups. The latter are also found to decisively influence the molecular diffusion. Some adsorption configurations are found to give rise to electronic states within the silicon bulk band gap. A sizable reduction of the work function is found upon molecular adsorption.
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