A Stillinger-Weber Potential for InGaN

摘要

Reducing defects in InGaN films deposited on GaN substrates has been critical to fill the "green" gap for solid-state lighting applications. To enable researchers to use molecular dynamics vapor deposition simulations to explores ways to reduce defects in InGaN films, we have developed and characterized a Stillinger-Weber potential for InGaN. We show that this potential reproduces the experimental atomic volume, cohesive energy, and bulk modulus of the equilibrium wurtzite / zinc-blende phases of both InN and GaN. Most importantly, the potential captures the stability of the correct phase of InGaN compounds against a variety of other elemental, alloy, and compound configurations. This is validated by the potential's ability to predict crystalline growth of stoichiometric wurtzite and zinc-blende In_xGa_(1-x)N compounds during vapor deposition simulations where adatoms are randomly injected to the growth surface.