Multiscale modeling of clusters of point defects in semiconductor structures

Abstract

Clusters of point and extended defects, arising in semiconductors as a result of radiation exposure, allow structures to acquire various properties that can be used in the manufacture of new generation devices for nanoelectronics. Numerical simulation of semiconductor materials used to research such processes is a resource-intensive and multifaceted task. To solve it, the multiscale modeling complex was created and the multiscale composition containing instances of basic composition models was set. An algorithm was developed that allows speeding up calculations for systems of large dimensions and accounting for a large number of interacting atoms. The structure of silicon with a complex of point defects was considered as a model. Molecular dynamics simulation was performed using the multiparameter potential of Tersoff. For the calculations, an effective approach to the implementation of parallel computing was presented, and software for parallelizing the computations was used, placed on the hybrid high-performance computing complex of the FRC «Computer Science and Control» of Russian Academy of Science. To implement the parallelized algorithm, the OpenMP standard was used. This approach has significantly reduced the computational complexity of the calculations.It was shown that the developed high-performance software can significantly accelerate molecular dynamics calculations, such as the calculation of divacancy communication energy, due to the parallelization algorithm.