A method is described for multiscale modeling of a quantum dot in a semiconductor containing a free surface. The method is based upon the use of the lattice-statics and continuum Green's functions integrated with classical molecular dynamics. It fully accounts for the nonlinear discrete lattice effects inside and close to the quantum dot, discrete lattice structure of the solid at the atomistic scale near the quantum dot and reduces asymptotically to the macroscopic continuum model near the free surface. A major advantage of the lattice-statics Green's function is that it can model a large crystallite containing a million atoms without excessive GPU effort and it connects nanoscales seamlessly to macroscales. The method relates the physical processes such as lattice distortion at the atomistic level to measurable macroscopic parameters such as strains at a free surface in the solid. The method is applied to calculate the lattice distortion around a Ge quantum dot in Si.
Conference Dates: July 14-17, 2005
Conference Location: Asilomar, CA
Conference Title: Intl. Workshop on Nanomechanics
Pub Type: Conferences
germanium in silicon, Green's functions, lattice distortion, lattice statics, molecular dynamics, multiscale modeling, quantum dots