Properties of hydrogen terminated silicon nanocrystals via a transferable tight-binding Hamiltonian,based on ab-initio results

Tight-binding transferable parameters are created to reproduce ab initio energies of hydrogen-terminated Si-nanocrystals in order to extend the study of electronic and 0th order optical properties, through the HOMO–LUMO energy gap, to other larger or less symmetric silicon nanocrystals. For practical reasons the study is restricted to clusters where each Si atom has either three or no H neighbors. Results obtained so far are promising for future improvements and extensions to other systems.