Reconciliation of the microcrystalline and the continuous random network model for amorphous semiconductors

Abstract

AbstractWe show by molecular dynamics simulations, that the radial distribution function of an amorphous material does not change significantly by introducing a considerable volume fraction of nanocrystals. The nanocrystals, embedded in a continuous random network, ensure a certain degree of medium range order in the amorphous material. Our simulations, which are on germanium, show that microcrystals smaller than 2 nm can comprise at least 20 % of the volume without significantly changing the radial distribution function from that of pure continuous random network. By increasing the size of the crystals, without altering the crystal to amorphous volume ratio, the radial distribution changes. The molecular dynamics simulations show that the nanocrystals are unchanged at low temperature. At higher temperature the mobility and critical size of the grains increase, transforming the sub-critical crystalline grains into the surrounding continuous random network matrix.