Relaxation of semiconductor nanostructures using molecular dynamics with analytic bond order potentials*

Abstract

Abstract Molecular dynamics simulations using empirical potentials have been performed to describe atomic interactions during the relaxation of nanostructures. To include the quantum mechanical nature of atomic bonding a tight-binding based bond order potential is developed applying analytically the first six moments. The bond order potential is improved using new on-site and -terms of the local density of states. The applicability of the bond order potential and resulting enhancements in structural predictions are analyzed recalculating quantum dot relaxations and interface defects arising during bonding of two wafers with twist rotation misalignment. The most important property proposed by the extended bond order potential is an increased stiffness of the bonds which give modifications of local atomic arrangements near defects.