@article {87,
	title = {CH4 Adsorption Probability on GaN(0001) and (000-1) during Metalorganic Vapor Phase Epitaxy and Its Relationship to Carbon Contamination in the Films},
	journal = {Materials},
	volume = {12},
	year = {2019},
	month = {Jan-03-2019},
	pages = {972},
	doi = {10.3390/ma12060972},
	url = {https://www.mdpi.com/1996-1944/12/6/972https://www.mdpi.com/1996-1944/12/6/972/pdf},
	author = {Kusaba, Akira and Li, Guanchen and Kempisty, Pawel and von Spakovsky, Michael and Kangawa, Yoshihiro}
}
@article {49,
	title = {Modeling the Non-Equilibrium Process of the Chemical Adsorption of Ammonia on GaN(0001) Reconstructed Surfaces Based on Steepest-Entropy-Ascent Quantum Thermodynamics},
	journal = {Materials},
	volume = {10},
	year = {2017},
	month = {8/2017},
	type = {Journal Article},
	abstract = {Clearly 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 Nad-H + Ga-H on a 2 {\texttimes} 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 Nad-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.},
	issn = {1996-1944},
	doi = {10.3390/ma10080948},
	url = {http://www.mdpi.com/1996-1944/10/8/948},
	author = {Kusaba, Akira and Li, Guanchen and von Spakovsky, Michael R. and Kangawa, Yoshihiro and Kakimoto, Koichi}
}
