Realistic models of paracrystalline silicon

We present a procedure for the preparation of physically realistic models of paracrystalline silicon based on a modification of the bond-switching method of Wooten, Winer, and Weaire. The models contain randomly oriented c-Si grains embedded in a disordered matrix. Our technique creates interfaces between the crystalline and disordered phases of Si with an extremely low concentration of coordination defects. The resulting models possess structural and vibrational properties comparable with those of good continuous random network models of amorphous silicon and display realistic optical properties, correctly reproducing the electronic band gap of amorphous silicon. The largest of our models also shows the best agreement of any atomistic model structure that we tested with fluctuation microscopy experiments, indicating that this model has a degree of medium-range order closest to that of the real material.