Amorphous alloys of C0.5Si0.5, Si0.5Ge0.5 and In0.5Se0.5: atomic topology

Abstract

Using a recently developed ab initio molecular dynamics method based on the Harris functional to amorphize structures of semiconducting elements starting from 64 atom, periodic, diamond-like supercells, we have generated the amorphous structures corresponding to the C0.5Si0.5Ge0.5 and In0.5Se0.5 alloys. We report the atomic topology of the three samples and show that for the C0.5Si0.5 a few homonuclear bonds are observed

for Si0.5Ge0.5 a large number of homonuclear bonds appear, whereas for In0.5Se0.5 each Se is bonded to three In and each In is tetrahedrally bonded to at least three Se. (C) 2004 Elsevier B.V. All rights reserved.