Chapter 15 Structural models of tetrahedrally bonded amorphous materials

摘要: Publisher Summary This chapter focuses on the structural models of tetrahedrally bonded amorphous materials. Amorphous silicon is a particularly interesting and important material. It most promising material for wide range applications solar energy conversion. A fundamental understanding properties these materials, whether electrical, optical, or mechanical, requires detailed knowledge their microscopic structure. With advent realistic structure, much effort has gone into calculations to elucidate properties. Starting with structure perfect crystal, bond switches are made according usual Monte Carlo prescription. The initial strain zero. When single pair introduced otherwise given by Keating potential 4.5 eV. Because crystal minimum energy, no trial will be accepted permanent basis except at finite temperature. appropriate temperature can determined systematic trial. After each bond-pair switch, relaxed geometrical configuration energy. number shells over which relax depends upon expected differences between configurations. During randomization beginning stages annealing, usually sufficiently large that calculated using local relaxation shell.