Tight-binding molecular-dynamics studies of defects and disorder in covalently bonded materials

Abstract

Tight-binding (TB) molecular dynamics (MD) has emerged as a powerful method for investigating the atomic-scale structure of materials – in particular the interplay between structural and electronic properties – bridging the gap between empirical methods which, while fast and efficient, lack transferability, and ab initio approaches which, because of excessive computational workload, suffer from limitations in size and run times. In this short review article, we examine several recent applications of TBMD in the area of defects in covalently bonded semiconductors and the amorphous phases of these materials.