TY - JOUR
T1 - Computational studies on gan surface polarity and InN/GaN heterostructures by density functional theory and molecular dynamics
AU - Onozu, Takayuki
AU - Gunji, Isao
AU - Miura, Ryuji
AU - Salai Cheettu Ammal, S.
AU - Kubo, Momoji
AU - Teraishi, Kazuo
AU - Miyamoto, Akira
AU - Iyechika, Yasushi
AU - Maeda, Takayoshi
PY - 1999
Y1 - 1999
N2 - We have performed periodic density functional calculations and molecular dynamics (MD) simulations to investigate the reconstructions of the GaN (0001) surface and the heteroepitaxial growth process of InN thin films on the GaN surface. Grown GaN planes have a polar configuration. Surface energy calculations predict that the reconstruction of the N-terminated GaN (0001) surface is energetically more favorable than that of the Ga-terminated surface. MD results suggest that the growth of InN thin films on Ga- and N-terminated surfaces is different. On the N-terminated surface, the surface morphology of the grown InN layer is three-dimensional and rough. On the other hand, on the Ga-terminated surface, it is observed that the InN molecules have adequate migration mobility for growth and this suggests that the growth follows the two-dimensional growth mode.
AB - We have performed periodic density functional calculations and molecular dynamics (MD) simulations to investigate the reconstructions of the GaN (0001) surface and the heteroepitaxial growth process of InN thin films on the GaN surface. Grown GaN planes have a polar configuration. Surface energy calculations predict that the reconstruction of the N-terminated GaN (0001) surface is energetically more favorable than that of the Ga-terminated surface. MD results suggest that the growth of InN thin films on Ga- and N-terminated surfaces is different. On the N-terminated surface, the surface morphology of the grown InN layer is three-dimensional and rough. On the other hand, on the Ga-terminated surface, it is observed that the InN molecules have adequate migration mobility for growth and this suggests that the growth follows the two-dimensional growth mode.
KW - Density functional theory
KW - Gan
KW - Heterostructure
KW - Molecular dynamics method
KW - Polarity
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U2 - 10.1143/jjap.38.2544
DO - 10.1143/jjap.38.2544
M3 - Article
AN - SCOPUS:0141426997
VL - 38
SP - 2544
EP - 2548
JO - Japanese Journal of Applied Physics, Part 1: Regular Papers & Short Notes
JF - Japanese Journal of Applied Physics, Part 1: Regular Papers & Short Notes
SN - 0021-4922
IS - 4 B
ER -