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

Abstract

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 onmore » 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.« less

Authors:
; ; ;
Publication Date:
Research Org.:
Argonne National Laboratory (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22), Scientific User Facilities Division; USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1373393
Alternate Identifier(s):
OSTI ID: 1986358
Grant/Contract Number:  
AC02-06CH11357
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 146; Journal Issue: 14; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; kinetic Monte Carlo; semiconductor; thin film growth

Citation Formats

Xu, Dongwei, Zapol, Peter, Stephenson, G. Brian, and Thompson, Carol. Kinetic Monte Carlo simulations of GaN homoepitaxy on c- and m-plane surfaces. United States: N. p., 2017. Web. doi:10.1063/1.4979843.
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Xu, Dongwei, Zapol, Peter, Stephenson, G. Brian, & Thompson, Carol. Kinetic Monte Carlo simulations of GaN homoepitaxy on c- and m-plane surfaces. United States. https://doi.org/10.1063/1.4979843
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Xu, Dongwei, Zapol, Peter, Stephenson, G. Brian, and Thompson, Carol. Wed . "Kinetic Monte Carlo simulations of GaN homoepitaxy on c- and m-plane surfaces". United States. https://doi.org/10.1063/1.4979843. https://www.osti.gov/servlets/purl/1373393.
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@article{osti_1373393,
title = {Kinetic Monte Carlo simulations of GaN homoepitaxy on c- and m-plane surfaces},
author = {Xu, Dongwei and Zapol, Peter and Stephenson, G. Brian and Thompson, Carol},
abstractNote = {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.},
doi = {10.1063/1.4979843},
journal = {Journal of Chemical Physics},
number = 14,
volume = 146,
place = {United States},
year = {Wed Apr 12 00:00:00 EDT 2017},
month = {Wed Apr 12 00:00:00 EDT 2017}
}
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https://doi.org/10.1063/1.4979843
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Works referenced in this record:

Real-time x-ray studies of crystal growth modes during metal-organic vapor phase epitaxy of GaN on c- and m-plane single crystals
journal, August 2014

  • Perret, Edith; Highland, M. J.; Stephenson, G. B.
  • Applied Physics Letters, Vol. 105, Issue 5
  • DOI: 10.1063/1.4892349

Review: GaN growth by ammonia based methods - density functional theory study
journal, October 2009

  • Krukowski, S.; Kempisty, P.; Strąk, P.
  • Crystal Research and Technology, Vol. 44, Issue 10
  • DOI: 10.1002/crat.200900510

The birth of the blue LED
journal, November 2014

A new algorithm for Monte Carlo simulation of Ising spin systems
journal, January 1975

Theoretical study of GaN growth: A Monte Carlo approach
journal, September 1994

  • Wang, Kung; Singh, Jasprit; Pavlidis, Dimitris
  • Journal of Applied Physics, Vol. 76, Issue 6
  • DOI: 10.1063/1.357479

A DFT study of reaction pathways of NH 3 decomposition on InN (0001) surface
journal, August 2012

  • Walkosz, Weronika; Zapol, Peter; Stephenson, G. Brian
  • The Journal of Chemical Physics, Vol. 137, Issue 5
  • DOI: 10.1063/1.4739309

Surface Sensitive X-Ray Scattering
journal, August 1990

Theory of homoepitaxy on Si(001)
journal, September 1991

Thermodynamic properties of group-III nitrides and related species
journal, January 1998

  • Przhevalskii, I. N.; Karpov, S. Yu.; Makarov, Yu. N.
  • MRS Internet Journal of Nitride Semiconductor Research, Vol. 3
  • DOI: 10.1557/s1092578300001022

Anisotropic island growth during submonolayer epitaxy
journal, January 2001

Nucleation and growth in metal‐on‐metal homoepitaxy: Rate equations, simulations and experiments
journal, July 1994

  • Evans, J. W.; Bartelt, M. C.
  • Journal of Vacuum Science & Technology A: Vacuum, Surfaces, and Films, Vol. 12, Issue 4
  • DOI: 10.1116/1.579009

Investigations of Chemical Vapor Deposition of GaN Using Synchrotron Radiation
journal, January 2001

  • Thompson, Carol; Stephenson, G. B.; Eastman, J. A.
  • Journal of The Electrochemical Society, Vol. 148, Issue 5
  • DOI: 10.1149/1.1366623

Atomic View of Surface Self‐Diffusion: Tungsten on Tungsten
journal, February 1966

  • Ehrlich, Gert; Hudda, F. G.
  • The Journal of Chemical Physics, Vol. 44, Issue 3
  • DOI: 10.1063/1.1726787

Computational and experimental studies on the growth of nonpolar surfaces of gallium nitride
journal, March 2010

  • Jindal, Vibhu; Shahedipour-Sandvik, Fatemeh
  • Journal of Applied Physics, Vol. 107, Issue 5
  • DOI: 10.1063/1.3309840

Observation of growth modes during metal-organic chemical vapor deposition of GaN
journal, May 1999

  • Stephenson, G. B.; Eastman, J. A.; Thompson, C.
  • Applied Physics Letters, Vol. 74, Issue 22
  • DOI: 10.1063/1.123333

Exact stochastic simulation of coupled chemical reactions
journal, December 1977

  • Gillespie, Daniel T.
  • The Journal of Physical Chemistry, Vol. 81, Issue 25
  • DOI: 10.1021/j100540a008

X-ray diffraction of III-nitrides
journal, February 2009

Crystallographic Formulae for Hexagonal Lattices
journal, January 1965

Anisotropic Step-Flow Growth and Island Growth of GaN(0001) by Molecular Beam Epitaxy
journal, March 1999

Emergence of regular meandered step structure in simulated growth of GaN(0001) surface
journal, March 2012

  • ZaŁuska–Kotur, Magdalena A.; Krzyżewski, Filip; Krukowski, StanisŁaw
  • Journal of Crystal Growth, Vol. 343, Issue 1
  • DOI: 10.1016/j.jcrysgro.2012.01.033

Morphologies in anisotropic cluster growth: A Monte Carlo study on Ag(110)
journal, August 1997

Miscut dependent surface evolution in the process of N-polar <mml:math altimg="si0021.gif" overflow="scroll" xmlns:xocs="http://www.elsevier.com/xml/xocs/dtd" xmlns:xs="http://www.w3.org/2001/XMLSchema" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns="http://www.elsevier.com/xml/ja/dtd" xmlns:ja="http://www.elsevier.com/xml/ja/dtd" xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:tb="http://www.elsevier.com/xml/common/table/dtd" xmlns:sb="http://www.elsevier.com/xml/common/struct-bib/dtd" xmlns:ce="http://www.elsevier.com/xml/common/dtd" xmlns:xlink="http://www.w3.org/1999/xlink" xmlns:cals="http://www.elsevier.com/xml/common/cals/dtd" xmlns:sa="http://www.elsevier.com/xml/common/struct-aff/dtd"><mml:mi>GaN</mml:mi><mml:mo>(</mml:mo><mml:mn>000</mml:mn><mml:mover accent="true"><mml:mrow><mml:mn>1</mml:mn></mml:mrow><mml:mrow><mml:mo>¯</mml:mo></mml:mrow></mml:mover><mml:mo>)</mml:mo></mml:math> growth under N-rich condition
journal, January 2017

Metallicity of InN and GaN surfaces exposed to NH 3
journal, January 2012

Step Motion on Crystal Surfaces
journal, September 1966

  • Schwoebel, Richard L.; Shipsey, Edward J.
  • Journal of Applied Physics, Vol. 37, Issue 10
  • DOI: 10.1063/1.1707904

Connection between GaN and InGaN growth mechanisms and surface morphology
journal, April 2014

Large anisotropic adatom kinetics on nonpolar GaN surfaces: Consequences for surface morphologies and nanowire growth
journal, June 2009

Morphological evolution during epitaxial thin film growth: Formation of 2D islands and 3D mounds
journal, April 2006

Kinetic Monte Carlo study of metal organic chemical vapor deposition growth dynamics of GaN thin film at microscopic level
journal, May 2008

  • Fu, K.; Fu, Y.; Han, P.
  • Journal of Applied Physics, Vol. 103, Issue 10
  • DOI: 10.1063/1.2927389

Reaction Pathways of GaN (0001) Growth from Trimethylgallium and Ammonia versus Triethylgallium and Hydrazine Using First Principle Calculations
journal, February 2015

  • An, Qi; Jaramillo-Botero, Andres; Liu, Wei-Guang
  • The Journal of Physical Chemistry C, Vol. 119, Issue 8
  • DOI: 10.1021/jp5116405

Thermal stability and desorption of Group III nitrides prepared by metal organic chemical vapor deposition
journal, November 1996

  • Ambacher, O.
  • Journal of Vacuum Science & Technology B: Microelectronics and Nanometer Structures, Vol. 14, Issue 6
  • DOI: 10.1116/1.588793

Layer-by-layer growth of GaN induced by silicon
journal, September 2000

  • Munkholm, A.; Thompson, Carol; Ramana Murty, M. V.
  • Applied Physics Letters, Vol. 77, Issue 11
  • DOI: 10.1063/1.1309023

Stable vicinal step orientations in m-plane GaN
journal, February 2015

Double step structure and meandering due to the many body interaction at GaN(0001) surface in N-rich conditions
journal, January 2011

  • Załuska-Kotur, Magdalena A.; Krzyżewski, Filip; Krukowski, Stanisław
  • Journal of Applied Physics, Vol. 109, Issue 2
  • DOI: 10.1063/1.3536516

Surface patterns due to step flow anisotropy formed in crystal growth process
journal, August 2010

  • Załuska-Kotur, Magdalena A.; Krzyżewski, Filip; Krukowski, Stanisław
  • Journal of Non-Crystalline Solids, Vol. 356, Issue 37-40
  • DOI: 10.1016/j.jnoncrysol.2010.05.029

Critical impact of Ehrlich–Schwöbel barrier on GaN surface morphology during homoepitaxial growth
journal, January 2016

Mass transport in the epitaxial lateral overgrowth of gallium nitride
journal, January 2001

Development of gallium-nitride-based light-emitting diodes (LEDs) and laser diodes for energy-efficient lighting and displays
journal, February 2013

Nitride semiconductors free of electrostatic fields for efficient white light-emitting diodes
journal, August 2000

  • Waltereit, P.; Brandt, O.; Trampert, A.
  • Nature, Vol. 406, Issue 6798
  • DOI: 10.1038/35022529

Stability diagrams for the surface patterns of GaN(0001¯) as a function of Schwoebel barrier height
journal, January 2017

Segregation in a noninteracting binary mixture
journal, March 2008

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