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

Abstract

An all-electron density functional theory study of the structure and properties of the neutral and singly charged M 12 and M 13 clusters: M = Sc-Zn Influence of 3d transition metals on the stability and electronic structure of MgH2 J. Appl. Phys. 111, 093720 (2012); 10.1063/1.4714549 When does the non-variational nature of second-order Møller-Plesset energies manifest itself? All-electron correlation energies for open-shell atoms from K to Br J. Chem. Phys. 136, 054107 (2012); 10.1063/1.3679969Atomic diffusion bonding of wafers with thin nanocrystalline metal films Direct silicon bonded ͑DSB͒ substrates with ͑110͒/͑100͒ 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 ͑110͒/͑100͒ interface parallelling each ͗110͘ direction ͑DSB interface͒ by molecular dynamics ͑MD͒ and first-principles calculation. In MD calculations, initial calculation cells of 15 atomic-configurations with coincidence-site lattices were prepared. It was found that ͑i͒ the calculated DSB interface was stable independent of the initial atomic-configurations and ͑ii͒ 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 ͑110͒ and ͑100͒ 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.

Incommensurate grain boundary in silicon and the silver-ratio sequence

“…Because of this lack of periodicity of the grain boundaries, solving their atomic structures is not simple, though necessary to fully understand their properties. Several attempts have already been conducted 5,9 , but without considering their incommensurate nature.…”