Molecular simulation on interfacial structure and gettering efficiency of direct silicon bonded (110)/(100) substrates

Direct silicon bonded (DSB) substrates with (110)/(100) hybrid orientation technology are attracting considerable attention as a promising technology for high performance bulk complementary metal-oxide semiconductor technology. We have investigated the structure and the gettering efficiency of the (110)/(100) interface parallelling each $⟨110⟩$ direction (DSB interface) by molecular dynamics (MD) and first-principles calculation. In MD calculations, initial calculation cells of 15 atomic-configurations with coincidence-site lattices were prepared. It was found that (i) the calculated DSB interface was stable independent of the initial atomic-configurations and (ii) the interfacial structures were essentially the same among the calculated models. Moreover, the calculated interfacial structure corresponds to the reported TEM observation. The first-principles calculation showed that Si atoms in the DSB interface formed covalent bonding. The dangling bonds in Si (110) and (100) surfaces disappeared due to restructuring in the DSB interface. Furthermore, the DSB interface, which exists just below the device active region, was found to be an efficient gettering site for Al, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, and Hf atoms.