Surface Passivation in Empirical Tight Binding

Empirical tight binding (TB) methods are widely used in atomistic device simulations. Existing TB methods to passivate dangling bonds fall into two categories: 1) method that explicitly includes passivation atoms is limited to passivation with atoms and small molecules only and 2) method that implicitly incorporates passivation does not distinguish passivation atom types. This paper introduces an ...