Mathematical modeling of point defect cluster formation in silicon based on molecular dynamic approach

Abstract

A very important task on the way of improving the technologies of synthesizing highly effective light-emitting diodes on the basis of silicon is theoretical research into the formation of point defect clusters. One method of obtaining silicon with photoluminescent properties is radiation impact. It causes the formation of various defects in its structure, including point and linear defects, their clusters and complexes. In this paper a mathematical model was used to determine the coordinates and velocities of all particles in the system. The model was used for describing point defect formation processes and studying their evolution with time and temperature. The multi-parametrical Tersoff potential was used for the description of interactions between particles. The values of the Tersoff potential were selected by solving the parametric identification problem for silicon. For developing the models we used the system cohesive energy values obtained by an ab initio calculation based on the density functional theory (DFT). The resultant computer model allows MD simulation of silicon crystal structure with point defects and their cluster with possible visualization and animation of simulation results.

Keywords

• Multi-scale modeling
• Molecular dynamic
• First-principles calculations
• Clusters of point defects
• III–V semiconductors
• Defects in crystals