Enhanced semi-empirical potentials in molecular dynamics simulations of wafer bonding

Molecular dynamics simulations using suitably fitted empirical potentials h ave been employed to describe atomic interactions at interfaces created by the macroscopic wafer bonding process. Investigating perfect or distorted s urfaces (steps, reconstruction, adsorbates, facets, mistilt, twist rotation ) of different semiconductor materials as well as of silica enables one to study the elementary processes and the resulting defects at the interfaces as well as to characterize the ability of the potentials used. Preliminary simulations on the basis of empirical potentials developed by the bond orde r tight-binding approximation, yield enhanced interface structures and ener getic relaxations as well as transferability to new materials systems. (C) 2000 Elsevier Science Ltd. All rights reserved.