TY - GEN
T1 - Computics approach toward clarification of atomic reactions during epitaxial growth of GaN
AU - Oshiyama, Atsushi
AU - Bui, Kieu My
AU - Boero, Mauro
AU - Kangawa, Yoshihiro
AU - Shiraishi, Kenji
N1 - Funding Information:
ACKNOWLEDGMENT The work was supported by MEXT(Japan) programs on “Post-K Supercomputer”, “Supercomputer Fugaku” and “Next Generation Semiconductors for Energy-Saving Society (Contract No = JPJ005357)”, and by Grants-in-aid under contract No. 18H03873.
Publisher Copyright:
© 2020 The Japan Society of Applied Physics.
PY - 2020/9/23
Y1 - 2020/9/23
N2 - We report first-principles calculations based on the density-functional theory that clarify atomic reactions of ammonia decomposition and subsequent nitrogen incorporation during GaN epitaxial growth. We find that Ga-Ga weak bonds are ubiquitous on Ga-rich growing surface and responsible for the growth reactions. Furthermore, Car-Parrinello Molecular Dynamics simulations predict the existence of 2-dimensional Ga liquid phase, providing new insight into the epitaxial growth. The obtained results are expected to become basics for multi-scale growth simulations in future.
AB - We report first-principles calculations based on the density-functional theory that clarify atomic reactions of ammonia decomposition and subsequent nitrogen incorporation during GaN epitaxial growth. We find that Ga-Ga weak bonds are ubiquitous on Ga-rich growing surface and responsible for the growth reactions. Furthermore, Car-Parrinello Molecular Dynamics simulations predict the existence of 2-dimensional Ga liquid phase, providing new insight into the epitaxial growth. The obtained results are expected to become basics for multi-scale growth simulations in future.
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U2 - 10.23919/SISPAD49475.2020.9241682
DO - 10.23919/SISPAD49475.2020.9241682
M3 - Conference contribution
AN - SCOPUS:85096243471
T3 - International Conference on Simulation of Semiconductor Processes and Devices, SISPAD
SP - 11
EP - 14
BT - 2020 International Conference on Simulation of Semiconductor Processes and Devices, SISPAD 2020
PB - Institute of Electrical and Electronics Engineers Inc.
T2 - 2020 International Conference on Simulation of Semiconductor Processes and Devices, SISPAD 2020
Y2 - 3 September 2020 through 6 October 2020
ER -