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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 Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22), Scientific User Facilities Division
OSTI Identifier:
1373393
Grant/Contract Number:  
AC02-06CH11357
Resource Type:
Journal Article: 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.
Xu, Dongwei, Zapol, Peter, Stephenson, G. Brian, & Thompson, Carol. Kinetic Monte Carlo simulations of GaN homoepitaxy on c- and m-plane surfaces. United States. doi:10.1063/1.4979843.
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. doi:10.1063/1.4979843. https://www.osti.gov/servlets/purl/1373393.
@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},
issn = {0021-9606},
number = 14,
volume = 146,
place = {United States},
year = {2017},
month = {4}
}

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