Simulations of charge transport across a grain boundary in n-silicon bicrystals

Electron transport in Si low-angle bicrystals is analyzed by a novel Monte Carlo–molecular dynamics simulation scheme. The effect of discrete charges at the grain boundaries are studied and compared to results from one-dimensional treatments. The average grain boundary charge density strongly influences transport, and a field-dependent threshold effect is predicted. Details of the internal charge arrangement are shown to be relatively important at low fields and/or high grain boundary charge densities.