Ab Initio Simulation of Amorphous BC3

Abstract

We report the structural and electrical properties of an amorphous BC3 model based on ab initio molecular dynamics simulations. The amorphous network is achieved from the melt and has a layer-like structure consisting of mainly hexagonal (six membered) rings as in the crystal. However, the distribution of boron atoms in the noncrystalline configuration appears to differ significantly from that of boron atoms in the crystal. The network is a solid solution and has randomly distributed nanosized graphene-like domains at each layer. Boron atoms have a tendency to form more overcoordinated defects involving with boron-boron homopolar bond(s). The mean coordination of boron and carbon atoms is 3.2 and 3.0, respectively. Interestingly the amorphous configuration is found to have a slightly higher density and bulk modulus than the crystal, which are attributed to the existence of overcoordinated units in the amorphous state. Based on the localization of the band tail states, noncrystalline BC3 is speculated to be a semiconducting material.