The electronic structure and conductivity of large models of amorphous silicon

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Abstract
Calculations of the electronic properties of very large models of amorphous silicon are presented using Chadi's tight-binding model and the equation-motion method. The electronic density of states and the conductivity are calculated for structures containing up to 13824 atoms generated using molecular dynamics techniques. The structures contain defects, but the importance of this work is that one can make comparisons with earlier calculations using pseudopotentials, work with larger structures, use longer run times and lay the basis for calculations on hydrogenated a-Si and calculations of more complex properties, such as the Hall coefficient which is a longstanding problem.