Modeling the Non-Equilibrium Process of the Chemical Adsorption of Ammonia on GaN(0001) Reconstructed Surfaces Based on Steepest-Entropy-Ascent Quantum Thermodynamics

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dc.contributor.authorKusaba, Akiraen
dc.contributor.authorLi, Guanchenen
dc.contributor.authorvon Spakovsky, Michael R.en
dc.contributor.authorKangawa, Yoshihiroen
dc.contributor.authorKakimoto, Koichien
dc.contributor.departmentMechanical Engineeringen
dc.date.accessioned2017-09-20T18:35:08Zen
dc.date.available2017-09-20T18:35:08Zen
dc.date.issued2017-08-15en
dc.date.updated2017-09-20T18:35:09Zen
dc.description.abstractClearly understanding elementary growth processes that depend on surface reconstruction is essential to controlling vapor-phase epitaxy more precisely. In this study, ammonia chemical adsorption on GaN(0001) reconstructed surfaces under metalorganic vapor phase epitaxy (MOVPE) conditions (3Ga-H and N<sub>ad</sub>-H + Ga-H on a 2 × 2 unit cell) is investigated using steepest-entropy-ascent quantum thermodynamics (SEAQT). SEAQT is a thermodynamic-ensemble based, first-principles framework that can predict the behavior of non-equilibrium processes, even those far from equilibrium where the state evolution is a combination of reversible and irreversible dynamics. SEAQT is an ideal choice to handle this problem on a first-principles basis since the chemical adsorption process starts from a highly non-equilibrium state. A result of the analysis shows that the probability of adsorption on 3Ga-H is significantly higher than that on N<sub>ad</sub>-H + Ga-H. Additionally, the growth temperature dependence of these adsorption probabilities and the temperature increase due to the heat of reaction is determined. The non-equilibrium thermodynamic modeling applied can lead to better control of the MOVPE process through the selection of preferable reconstructed surfaces. The modeling also demonstrates the efficacy of DFT-SEAQT coupling for determining detailed non-equilibrium process characteristics with a much smaller computational burden than would be entailed with mechanics-based, microscopic-mesoscopic approaches.en
dc.description.versionPublished versionen
dc.format.mimetypeapplication/pdfen
dc.identifier.citationKusaba, A.; Li, G.; von Spakovsky, M.R.; Kangawa, Y.; Kakimoto, K. Modeling the Non-Equilibrium Process of the Chemical Adsorption of Ammonia on GaN(0001) Reconstructed Surfaces Based on Steepest-Entropy-Ascent Quantum Thermodynamics. Materials 2017, 10, 948.en
dc.identifier.doihttps://doi.org/10.3390/ma10080948en
dc.identifier.urihttp://hdl.handle.net/10919/79351en
dc.language.isoenen
dc.publisherMDPIen
dc.rightsCreative Commons Attribution 4.0 Internationalen
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/en
dc.subjectmetalorganic vapor phase epitaxyen
dc.subjectgallium nitrideen
dc.subjectchemical adsorptionen
dc.subjectsurface reconstructionen
dc.subjectdensity functional theory calculationsen
dc.subjectsteepest-entropy-ascent quantum thermodynamicsen
dc.titleModeling the Non-Equilibrium Process of the Chemical Adsorption of Ammonia on GaN(0001) Reconstructed Surfaces Based on Steepest-Entropy-Ascent Quantum Thermodynamicsen
dc.title.serialMaterialsen
dc.typeArticle - Refereeden
dc.type.dcmitypeTexten

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