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Title: Etching effects during the chemical vapor deposition of (100) diamond

Abstract

Current theories of CVD growth on (100) diamond are unable to account for the numerous experimental observations of slow-growing, locally smooth (100)(2{times}1) films. In this paper we use quantum mechanical calculations of diamond surface thermochemistry and atomic-scale kinetic Monte Carlo simulations of deposition to investigate the efficacy of preferential etching as a mechanism that can help to reconcile this discrepancy. This etching mechanism allows for the removal of undercoordinated carbon atoms from the diamond surface. In the absence of etching, simulated growth on the (100)(2{times}1) surface is faster than growth on the (110) and (111) surfaces, and the (100) surface is atomically rough. When etching is included in the simulations, the (100) growth rates decrease to values near those observed experimentally, while the rates of growth on the other surfaces remain largely unaffected and similar to those observed experimentally. In addition, the etching mechanism promotes the growth of smooth (100) surface regions in agreement with numerous scanning probe studies. {copyright} {ital 1999 American Institute of Physics.}

Authors:
 [1];  [2]; ; ;  [3];  [4];  [5]
  1. Sandia National Laboratories, Materials and Process Computation and Modeling, Albuquerque, New Mexico 87185 (United States)
  2. University of Michigan, Department of Materials Science and Engineering, Ann Arbor, Michigan 48109 (United States)
  3. University of Oxford, Department of Materials, Oxford OX1 3PH (United Kingdom)
  4. General Motors RD Center, Physics and Physical Chemistry Department, Warren, Michigan 48090 (United States)
  5. Naval Research Laboratory, Gas/Surface Dynamics Section, Chemistry Division, Washington, DC 20375 (United States)
Publication Date:
OSTI Identifier:
362678
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 111; Journal Issue: 9; Other Information: PBD: Sep 1999
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; DIAMONDS; CHEMICAL VAPOR DEPOSITION; ETCHING; THERMOCHEMICAL PROCESSES; MONTE CARLO METHOD; SIMULATION; CRYSTAL GROWTH; SURFACE PROPERTIES

Citation Formats

Battaile, C.C., Srolovitz, D.J., Oleinik, I.I., Pettifor, D.G., Sutton, A.P., Harris, S.J., and Butler, J.E. Etching effects during the chemical vapor deposition of (100) diamond. United States: N. p., 1999. Web. doi:10.1063/1.479727.
Battaile, C.C., Srolovitz, D.J., Oleinik, I.I., Pettifor, D.G., Sutton, A.P., Harris, S.J., & Butler, J.E. Etching effects during the chemical vapor deposition of (100) diamond. United States. doi:10.1063/1.479727.
Battaile, C.C., Srolovitz, D.J., Oleinik, I.I., Pettifor, D.G., Sutton, A.P., Harris, S.J., and Butler, J.E. Wed . "Etching effects during the chemical vapor deposition of (100) diamond". United States. doi:10.1063/1.479727.
@article{osti_362678,
title = {Etching effects during the chemical vapor deposition of (100) diamond},
author = {Battaile, C.C. and Srolovitz, D.J. and Oleinik, I.I. and Pettifor, D.G. and Sutton, A.P. and Harris, S.J. and Butler, J.E.},
abstractNote = {Current theories of CVD growth on (100) diamond are unable to account for the numerous experimental observations of slow-growing, locally smooth (100)(2{times}1) films. In this paper we use quantum mechanical calculations of diamond surface thermochemistry and atomic-scale kinetic Monte Carlo simulations of deposition to investigate the efficacy of preferential etching as a mechanism that can help to reconcile this discrepancy. This etching mechanism allows for the removal of undercoordinated carbon atoms from the diamond surface. In the absence of etching, simulated growth on the (100)(2{times}1) surface is faster than growth on the (110) and (111) surfaces, and the (100) surface is atomically rough. When etching is included in the simulations, the (100) growth rates decrease to values near those observed experimentally, while the rates of growth on the other surfaces remain largely unaffected and similar to those observed experimentally. In addition, the etching mechanism promotes the growth of smooth (100) surface regions in agreement with numerous scanning probe studies. {copyright} {ital 1999 American Institute of Physics.}},
doi = {10.1063/1.479727},
journal = {Journal of Chemical Physics},
number = 9,
volume = 111,
place = {United States},
year = {1999},
month = {9}
}