Abstract
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 InxGa1-xN compounds during vapor deposition simulations where adatoms are randomly injected to the growth surface.
Highlights
Solid-state lighting (SSL) has the potential to broadly replace conventional light sources with tremendous energy advantages (Schubert, Kim, Luo, & Xi, 2006; Shur, & Zukauskas, 2005; Bergh, Craford, Duggal, & Haitz, 2001; Tsao, 2004; Steigerwald et al, 2002)
The devices used to emit green light are primarily based on InGaN films grown on GaN substrates
To provide users with an idea on the thermodynamic transferability, relaxed cohesive energies of the lowest-energy phases for elements and compounds are compared with the relevant target values in Table 3, where target energies of In, Ga, InN, and GaN are experimental values (Barin, 1993), and target energy for solid N is from our density function theory (DFT) calculations on an fcc lattice
Summary
Solid-state lighting (SSL) has the potential to broadly replace conventional light sources with tremendous energy advantages (Schubert, Kim, Luo, & Xi, 2006; Shur, & Zukauskas, 2005; Bergh, Craford, Duggal, & Haitz, 2001; Tsao, 2004; Steigerwald et al, 2002). The devices used to emit green light are primarily based on InGaN films grown on GaN substrates. Molecular dynamics (MD) simulation of growth of InGaN films on GaN substrates provide an effective theoretical means to explore defect reduction strategies. This requires an In-Ga-N potential capable of crystalline growth simulations. The literature In-Ga-N (Lei, Chen, Jiang, & Nouet, 2009) SW potential does not provide a complete set of parameters (in particular, only parameters between different species are given but parameters between the same species are missing). The purpose of the present work is to provide a new complete set of SW parameters for In-Ga-N system so that the community can begin to use MD simulations to explore improved InGaN/GaN films for solid-state lighting applications
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