Towards device-size atomistic models of amorphous silicon

Abstract

The atomic structure of amorphous materials is believed to be well described by the continuous random network model. We present an algorithm for the generation of large, high-quality continuous random networks. The algorithm is a variation of the "sillium" approach introduced by Wooten, Winer, and Weaire. By employing local relaxation techniques, local atomic rearrangements can be tried that scale almost independently of system size. This scaling property of the algorithm paves the way for the generation of realistic device-size atomic networks.

7 pages, 3 figures

References in corpus (4)

• Event-based relaxation of continuous disordered systems
• High-quality continuous random networks
• Traveling through potential energy landscapes of disordered materials: the activation-relaxation technique
• Activated mechanisms in amorphous silicon: an activation-relaxation-technique study

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• Establishing Coherent Momentum-Space Electronic States in Locally Ordered Materials
• Machine learning based modeling of disordered elemental semiconductors: understanding the atomic structure of a-Si and a-C
• Computer Generation of Disordered Networks with Targeted Structural Properties