Kinetic Monte Carlo simulations of GaN homoepitaxy on c- and m-plane surfaces

Xu, Dongwei; Zapol, Peter; Stephenson, G. Brian; Thompson, Carol

doi:10.1063/1.4979843

Kinetic Monte Carlo simulations of GaN homoepitaxy on c- and m-plane surfaces

Journal Article · Wed Apr 12 00:00:00 EDT 2017 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4979843· OSTI ID:1373393

Xu, Dongwei; Zapol, Peter; Stephenson, G. Brian; Thompson, Carol

The surface orientation can have profound effects on the atomic-scale processes of crystal growth and is essential to such technologies as GaN-based light-emitting diodes and high-power electronics. We investigate the dependence of homoepitaxial growth mechanisms on the surface orientation of a hexagonal crystal using kinetic Monte Carlo simulations. To model GaN metal-organic vapor phase epitaxy, in which N species are supplied in excess, only Ga atoms on a hexagonal close-packed (HCP) lattice are considered. The results are thus potentially applicable to any HCP material. Growth behaviors on c-plane (0001) and m-plane (011¯0) surfaces are compared. We present a reciprocal space analysis of the surface morphology, which allows extraction of growth mode boundaries and direct comparison with surface X-ray diffraction experiments. For each orientation, we map the boundaries between 3-dimensional, layer-by-layer, and step flow growth modes as a function of temperature and growth rate. Two models for surface diffusion are used, which produce different effective Ehrlich-Schwoebel step-edge barriers and different adatom diffusion anisotropies on m-plane surfaces. Simulation results in agreement with observed GaN island morphologies and growth mode boundaries are obtained. These indicate that anisotropy of step edge energy, rather than adatom diffusion, is responsible for the elongated islands observed on m-plane surfaces. As a result, island nucleation spacing obeys a power-law dependence on growth rate, with exponents of –0.24 and –0.29 for the m- and c-plane, respectively.

View Accepted Manuscript (DOE)

Research Organization:: Argonne National Laboratory (ANL)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22), Scientific User Facilities Division

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1373393

Alternate ID(s):: OSTI ID: 1986358

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 14 Vol. 146; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

References (47)

Segregation in a noninteracting binary mixture Krzyżewski, Filip; Załuska-Kotur, Magdalena A. Physical Review E, Vol. 77, Issue 3 https://doi.org/10.1103/physreve.77.031502	journal	March 2008
Review: GaN growth by ammonia based methods - density functional theory study Krukowski, S.; Kempisty, P.; Strąk, P. Crystal Research and Technology, Vol. 44, Issue 10 https://doi.org/10.1002/crat.200900510	journal	October 2009
Crystallographic Formulae for Hexagonal Lattices Otte, H. M.; Crocker, A. G. physica status solidi (b), Vol. 9, Issue 2 https://doi.org/10.1002/pssb.19650090217	journal	January 1965
Kinetic Monte Carlo simulations of epitaxial growth of wurtzite GaN(0001): Kinetic Monte Carlo simulations of epitaxial growth of wurtzite GaN(0001) Chugh, Manjusha; Ranganathan, Madhav physica status solidi (c), Vol. 12, Issue 4-5 https://doi.org/10.1002/pssc.201400194	journal	March 2015
From Grain Boundaries to Single Defects: A Review of Coherent Methods for Materials Imaging in the X-ray Sciences Abbey, Brian JOM, Vol. 65, Issue 9 https://doi.org/10.1007/s11837-013-0702-4	journal	August 2013
A new algorithm for Monte Carlo simulation of Ising spin systems Bortz, A. B.; Kalos, M. H.; Lebowitz, J. L. Journal of Computational Physics, Vol. 17, Issue 1 https://doi.org/10.1016/0021-9991(75)90060-1	journal	January 1975
Theory of homoepitaxy on Si(001) Clarke, S.; Wilby, M. R.; Vvedensky, D. D. Surface Science, Vol. 255, Issue 1-2 https://doi.org/10.1016/0039-6028(91)90013-i	journal	September 1991
Development of gallium-nitride-based light-emitting diodes (LEDs) and laser diodes for energy-efficient lighting and displays DenBaars, Steven P.; Feezell, Daniel; Kelchner, Katheryn Acta Materialia, Vol. 61, Issue 3 https://doi.org/10.1016/j.actamat.2012.10.042	journal	February 2013
Emergence of regular meandered step structure in simulated growth of GaN(0001) surface ZaŁuska–Kotur, Magdalena A.; Krzyżewski, Filip; Krukowski, StanisŁaw Journal of Crystal Growth, Vol. 343, Issue 1 https://doi.org/10.1016/j.jcrysgro.2012.01.033	journal	March 2012
Connection between GaN and InGaN growth mechanisms and surface morphology Koleske, D. D.; Lee, S. R.; Crawford, M. H. Journal of Crystal Growth, Vol. 391 https://doi.org/10.1016/j.jcrysgro.2014.01.010	journal	April 2014
Stable vicinal step orientations in m-plane GaN Kelchner, K. M.; Kuritzky, L. Y.; Nakamura, S. Journal of Crystal Growth, Vol. 411 https://doi.org/10.1016/j.jcrysgro.2014.10.032	journal	February 2015
Critical impact of Ehrlich–Schwöbel barrier on GaN surface morphology during homoepitaxial growth Kaufmann, Nils. A. K.; Lahourcade, L.; Hourahine, B. Journal of Crystal Growth, Vol. 433 https://doi.org/10.1016/j.jcrysgro.2015.06.013	journal	January 2016
Stability diagrams for the surface patterns of GaN(0001¯) as a function of Schwoebel barrier height Krzyżewski, Filip; Załuska-Kotur, Magdalena A. Journal of Crystal Growth, Vol. 457 https://doi.org/10.1016/j.jcrysgro.2016.04.043	journal	January 2017
Miscut dependent surface evolution in the process of N-polar GaN(0001¯) growth under N-rich condition Krzyżewski, Filip; Załuska-Kotur, Magdalena A.; Turski, Henryk Journal of Crystal Growth, Vol. 457 https://doi.org/10.1016/j.jcrysgro.2016.05.051	journal	January 2017
Surface patterns due to step flow anisotropy formed in crystal growth process Załuska-Kotur, Magdalena A.; Krzyżewski, Filip; Krukowski, Stanisław Journal of Non-Crystalline Solids, Vol. 356, Issue 37-40 https://doi.org/10.1016/j.jnoncrysol.2010.05.029	journal	August 2010
Morphological evolution during epitaxial thin film growth: Formation of 2D islands and 3D mounds Evans, J. W.; Thiel, P. A.; Bartelt, M. C. Surface Science Reports, Vol. 61, Issue 1-2 https://doi.org/10.1016/j.surfrep.2005.08.004	journal	April 2006
Mass transport in the epitaxial lateral overgrowth of gallium nitride Mitchell, Christine C.; Coltrin, Michael E.; Han, Jung Journal of Crystal Growth, Vol. 222, Issue 1-2 https://doi.org/10.1016/s0022-0248(00)00874-5	journal	January 2001
Step and island dynamics at solid/vacuum and solid/liquid interfaces Giesen, Margret Progress in Surface Science, Vol. 68, Issue 1-3 https://doi.org/10.1016/s0079-6816(00)00021-6	journal	September 2001
Exact stochastic simulation of coupled chemical reactions Gillespie, Daniel T. The Journal of Physical Chemistry, Vol. 81, Issue 25 https://doi.org/10.1021/j100540a008	journal	December 1977
Reaction Pathways of GaN (0001) Growth from Trimethylgallium and Ammonia versus Triethylgallium and Hydrazine Using First Principle Calculations An, Qi; Jaramillo-Botero, Andres; Liu, Wei-Guang The Journal of Physical Chemistry C, Vol. 119, Issue 8 https://doi.org/10.1021/jp5116405	journal	February 2015
Nitride semiconductors free of electrostatic fields for efficient white light-emitting diodes Waltereit, P.; Brandt, O.; Trampert, A. Nature, Vol. 406, Issue 6798 https://doi.org/10.1038/35022529	journal	August 2000
The birth of the blue LED Nanishi, Yasushi Nature Photonics, Vol. 8, Issue 12 https://doi.org/10.1038/nphoton.2014.291	journal	November 2014
Observation of growth modes during metal-organic chemical vapor deposition of GaN Stephenson, G. B.; Eastman, J. A.; Thompson, C. Applied Physics Letters, Vol. 74, Issue 22 https://doi.org/10.1063/1.123333	journal	May 1999
Layer-by-layer growth of GaN induced by silicon Munkholm, A.; Thompson, Carol; Ramana Murty, M. V. Applied Physics Letters, Vol. 77, Issue 11 https://doi.org/10.1063/1.1309023	journal	September 2000
Step Motion on Crystal Surfaces Schwoebel, Richard L.; Shipsey, Edward J. Journal of Applied Physics, Vol. 37, Issue 10 https://doi.org/10.1063/1.1707904	journal	September 1966
Atomic View of Surface Self‐Diffusion: Tungsten on Tungsten Ehrlich, Gert; Hudda, F. G. The Journal of Chemical Physics, Vol. 44, Issue 3 https://doi.org/10.1063/1.1726787	journal	February 1966
Kinetic Monte Carlo study of metal organic chemical vapor deposition growth dynamics of GaN thin film at microscopic level Fu, K.; Fu, Y.; Han, P. Journal of Applied Physics, Vol. 103, Issue 10 https://doi.org/10.1063/1.2927389	journal	May 2008
Computational and experimental studies on the growth of nonpolar surfaces of gallium nitride Jindal, Vibhu; Shahedipour-Sandvik, Fatemeh Journal of Applied Physics, Vol. 107, Issue 5 https://doi.org/10.1063/1.3309840	journal	March 2010
Double step structure and meandering due to the many body interaction at GaN(0001) surface in N-rich conditions Załuska-Kotur, Magdalena A.; Krzyżewski, Filip; Krukowski, Stanisław Journal of Applied Physics, Vol. 109, Issue 2 https://doi.org/10.1063/1.3536516	journal	January 2011
Theoretical study of GaN growth: A Monte Carlo approach Wang, Kung; Singh, Jasprit; Pavlidis, Dimitris Journal of Applied Physics, Vol. 76, Issue 6 https://doi.org/10.1063/1.357479	journal	September 1994
A DFT study of reaction pathways of NH ₃ decomposition on InN (0001) surface Walkosz, Weronika; Zapol, Peter; Stephenson, G. Brian The Journal of Chemical Physics, Vol. 137, Issue 5 https://doi.org/10.1063/1.4739309	journal	August 2012
Real-time x-ray studies of crystal growth modes during metal-organic vapor phase epitaxy of GaN on c- and m-plane single crystals Perret, Edith; Highland, M. J.; Stephenson, G. B. Applied Physics Letters, Vol. 105, Issue 5 https://doi.org/10.1063/1.4892349	journal	August 2014
X-ray diffraction of III-nitrides Moram, M. A.; Vickers, M. E. Reports on Progress in Physics, Vol. 72, Issue 3 https://doi.org/10.1088/0034-4885/72/3/036502	journal	February 2009
Morphologies in anisotropic cluster growth: A Monte Carlo study on Ag(110) Ferrando, R.; Hontinfinde, F.; Levi, A. C. Physical Review B, Vol. 56, Issue 8 https://doi.org/10.1103/physrevb.56.r4406	journal	August 1997
Anisotropic island growth during submonolayer epitaxy Heyn, Ch. Physical Review B, Vol. 63, Issue 3 https://doi.org/10.1103/physrevb.63.033403	journal	January 2001
Large anisotropic adatom kinetics on nonpolar GaN surfaces: Consequences for surface morphologies and nanowire growth Lymperakis, Liverios; Neugebauer, Jörg Physical Review B, Vol. 79, Issue 24 https://doi.org/10.1103/physrevb.79.241308	journal	June 2009
Metallicity of InN and GaN surfaces exposed to NH 3 Walkosz, Weronika; Zapol, Peter; Stephenson, G. Brian Physical Review B, Vol. 85, Issue 3 https://doi.org/10.1103/physrevb.85.033308	journal	January 2012
Anisotropic Step-Flow Growth and Island Growth of GaN(0001) by Molecular Beam Epitaxy Xie, M. H.; Seutter, S. M.; Zhu, W. K. Physical Review Letters, Vol. 82, Issue 13 https://doi.org/10.1103/physrevlett.82.2749	journal	March 1999
X-ray photon correlation spectroscopy Shpyrko, Oleg G. Journal of Synchrotron Radiation, Vol. 21, Issue 5 https://doi.org/10.1107/s1600577514018232	journal	August 2014
History of Gallium–Nitride-Based Light-Emitting Diodes for Illumination Nakamura, Shuji; Krames, M. R. Proceedings of the IEEE, Vol. 101, Issue 10 https://doi.org/10.1109/jproc.2013.2274929	journal	October 2013
1.5-kV and 2.2-m \(\Omega \) -cm \(^{2}\) Vertical GaN Transistors on Bulk-GaN Substrates Nie, Hui; Diduck, Quentin; Alvarez, Brian IEEE Electron Device Letters, Vol. 35, Issue 9 https://doi.org/10.1109/led.2014.2339197	journal	September 2014
Nucleation and growth in metal‐on‐metal homoepitaxy: Rate equations, simulations and experiments Evans, J. W.; Bartelt, M. C. Journal of Vacuum Science & Technology A: Vacuum, Surfaces, and Films, Vol. 12, Issue 4 https://doi.org/10.1116/1.579009	journal	July 1994
Thermal stability and desorption of Group III nitrides prepared by metal organic chemical vapor deposition Ambacher, O. Journal of Vacuum Science & Technology B: Microelectronics and Nanometer Structures, Vol. 14, Issue 6 https://doi.org/10.1116/1.588793	journal	November 1996
Surface Sensitive X-Ray Scattering Fuoss, P. H.; Brennan, S. Annual Review of Materials Science, Vol. 20, Issue 1 https://doi.org/10.1146/annurev.ms.20.080190.002053	journal	August 1990
Investigations of Chemical Vapor Deposition of GaN Using Synchrotron Radiation Thompson, Carol; Stephenson, G. B.; Eastman, J. A. Journal of The Electrochemical Society, Vol. 148, Issue 5 https://doi.org/10.1149/1.1366623	journal	January 2001
Thermodynamic properties of group-III nitrides and related species Przhevalskii, I. N.; Karpov, S. Yu.; Makarov, Yu. N. MRS Internet Journal of Nitride Semiconductor Research, Vol. 3 https://doi.org/10.1557/s1092578300001022	journal	January 1998
Wide-bandgap semiconductor materials: For their full bloom Fujita, Shizuo Japanese Journal of Applied Physics, Vol. 54, Issue 3 https://doi.org/10.7567/jjap.54.030101	journal	February 2015

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