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Title: A Stillinger-Weber Potential for InGaN

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. Lastly, this is validated by the potential’s ability to predict crystalline growth of stoichiometric wurtzite and zinc-blende In xGa 1-xN compounds during vapor deposition simulations where adatoms are randomly injected to the growth surface.
Authors:
 [1] ;  [1]
  1. Sandia National Lab. (SNL-CA), Livermore, CA (United States)
Publication Date:
Report Number(s):
SAND-2017-9967J
Journal ID: ISSN 1927-0585; 657013
Grant/Contract Number:
AC04-94AL85000
Type:
Accepted Manuscript
Journal Name:
Journal of Materials Science Research
Additional Journal Information:
Journal Volume: 6; Journal Issue: 4; Journal ID: ISSN 1927-0585
Publisher:
Canadian Center of Science and Education
Research Org:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Org:
USDOE Office of Energy Efficiency and Renewable Energy (EERE)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE
OSTI Identifier:
1398782

Zhou, X. W., and Jones, R. E.. A Stillinger-Weber Potential for InGaN. United States: N. p., Web. doi:10.5539/jmsr.v6n4p88.
Zhou, X. W., & Jones, R. E.. A Stillinger-Weber Potential for InGaN. United States. doi:10.5539/jmsr.v6n4p88.
Zhou, X. W., and Jones, R. E.. 2017. "A Stillinger-Weber Potential for InGaN". United States. doi:10.5539/jmsr.v6n4p88. https://www.osti.gov/servlets/purl/1398782.
@article{osti_1398782,
title = {A Stillinger-Weber Potential for InGaN},
author = {Zhou, X. W. and Jones, R. E.},
abstractNote = {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. Lastly, 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.},
doi = {10.5539/jmsr.v6n4p88},
journal = {Journal of Materials Science Research},
number = 4,
volume = 6,
place = {United States},
year = {2017},
month = {9}
}