Surface stability and the selection rules of substrate orientation for optimal growth of epitaxial II-VI semiconductors

Yin, Wan-Jian; Yang, Ji-Hui; Zaunbrecher, Katherine; Gessert, Tim; Barnes, Teresa; Yan, Yanfa; Wei, Su-Huai

doi:10.1063/1.4932374

Title: Surface stability and the selection rules of substrate orientation for optimal growth of epitaxial II-VI semiconductors

Abstract

The surface structures of ionic zinc-blende CdTe (001), (110), (111), and (211) surfaces are systematically studied by first-principles density functional calculations. Based on the surface structures and surface energies, we identify the detrimental twinning appearing in molecular beam epitaxy (MBE) growth of II-VI compounds as the (111) lamellar twin boundaries. Here, to avoid the appearance of twinning in MBE growth, we propose the following selection rules for choosing optimal substrate orientations: (1) the surface should be nonpolar so that there is no large surface reconstructions that could act as a nucleation center and promote the formation of twins; (2) the surface structure should have low symmetry so that there are no multiple equivalent directions for growth. These straightforward rules, in consistent with experimental observations, provide guidelines for selecting proper substrates for high-quality MBE growth of II-VI compounds.

Authors:

Yin, Wan-Jian ^[1]; Yang, Ji-Hui ^[2]; Zaunbrecher, Katherine ^[2]; Gessert, Tim ^[2]; Barnes, Teresa ^[2]; Yan, Yanfa ^[3]; Wei, Su-Huai ^[2]

National Renewable Energy Lab. (NREL), Golden, CO (United States); Univ. of Toledo, OH (United States)
National Renewable Energy Lab. (NREL), Golden, CO (United States)
Univ. of Toledo, OH (United States)

Publication Date:: Mon Oct 05 00:00:00 EDT 2015

Research Org.:: National Renewable Energy Laboratory (NREL), Golden, CO (United States)

Sponsoring Org.:: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Renewable Power Office. Solar Energy Technologies Office

OSTI Identifier:: 1225936

Report Number(s):: NREL/JA-5K00-63854
Journal ID: ISSN 0003-6951

Grant/Contract Number:: AC36-08GO28308

Resource Type:: Accepted Manuscript

Journal Name:: Applied Physics Letters

Additional Journal Information:: Journal Volume: 107; Journal Issue: 14; Related Information: Applied Physics Letters; Journal ID: ISSN 0003-6951

Publisher:: American Institute of Physics (AIP)

Country of Publication:: United States

Language:: English

Subject:: 14 SOLAR ENERGY; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; II-VI semiconductors; semiconductor surfaces; surface reconstruction; molecular beam epitaxy; surface structure; semiconductors; crystal structure; crystallographic defects; chemical bonding; selection rule; epitaxy; crystal twinnings; surface physics; density functional theory; electrostatics

Citation Formats


                    Yin, Wan-Jian, Yang, Ji-Hui, Zaunbrecher, Katherine, Gessert, Tim, Barnes, Teresa, Yan, Yanfa, and Wei, Su-Huai. Surface stability and the selection rules of substrate orientation for optimal growth of epitaxial II-VI semiconductors.  United States: N. p., 2015. 
Web.  doi:10.1063/1.4932374.

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                    Yin, Wan-Jian, Yang, Ji-Hui, Zaunbrecher, Katherine, Gessert, Tim, Barnes, Teresa, Yan, Yanfa, & Wei, Su-Huai. Surface stability and the selection rules of substrate orientation for optimal growth of epitaxial II-VI semiconductors.  United States.  https://doi.org/10.1063/1.4932374

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                    Yin, Wan-Jian, Yang, Ji-Hui, Zaunbrecher, Katherine, Gessert, Tim, Barnes, Teresa, Yan, Yanfa, and Wei, Su-Huai. Mon .  
"Surface stability and the selection rules of substrate orientation for optimal growth of epitaxial II-VI semiconductors".  United States.  https://doi.org/10.1063/1.4932374.  https://www.osti.gov/servlets/purl/1225936.

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@article{osti_1225936,

  title        = {Surface stability and the selection rules of substrate orientation for optimal growth of epitaxial II-VI semiconductors},

  author       = {Yin, Wan-Jian and Yang, Ji-Hui and Zaunbrecher, Katherine and Gessert, Tim and Barnes, Teresa and Yan, Yanfa and Wei, Su-Huai},

  abstractNote = {The surface structures of ionic zinc-blende CdTe (001), (110), (111), and (211) surfaces are systematically studied by first-principles density functional calculations. Based on the surface structures and surface energies, we identify the detrimental twinning appearing in molecular beam epitaxy (MBE) growth of II-VI compounds as the (111) lamellar twin boundaries. Here, to avoid the appearance of twinning in MBE growth, we propose the following selection rules for choosing optimal substrate orientations: (1) the surface should be nonpolar so that there is no large surface reconstructions that could act as a nucleation center and promote the formation of twins; (2) the surface structure should have low symmetry so that there are no multiple equivalent directions for growth. These straightforward rules, in consistent with experimental observations, provide guidelines for selecting proper substrates for high-quality MBE growth of II-VI compounds.},

  doi          = {10.1063/1.4932374},

  journal      = {Applied Physics Letters},

  number       = 14,

  volume       = 107,

  place        = {United States},

  year         = {Mon Oct 05 00:00:00 EDT 2015},

  month        = {Mon Oct 05 00:00:00 EDT 2015}

}

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Title: Surface stability and the selection rules of substrate orientation for optimal growth of epitaxial II-VI semiconductors

Abstract

Citation Formats

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Control of orientation of CdTe grown on clean GaAs and the reconstruction of the precursor surfaces
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Investigation of the evolution of single domain (111)B CdTe films by molecular beam epitaxy on miscut (001)Si substrate
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Molecular‐beam epitaxy of Cd _x Hg _{1− x} Te at D.LETI/LIR
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Kinetics of molecular‐beam epitaxial HgCdTe growth
journal, July 1988

The origins of twinning in cdTe
journal, May 1983

Atomic-Scale Characterization of II–VI Compound Semiconductors
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Atomic and electronic structure of the CdTe(001) surface: LDA and GW calculations
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Preparation and termination of well-defined CdTe(100) and Cd(Zn)Te(100) surfaces
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Atomic structure of the CdTe(001) C (2×2) reconstructed surface: A grazing incidence x‐ray diffraction study
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Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
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ZnSe(100) surface: Atomic configurations, composition, and surface dipole
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Stability and electronic structure of the low- Σ grain boundaries in CdTe: a density functional study
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Structure and effects of double-positioning twin boundaries in CdTe
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Atomic-resolution characterization of the effects of CdCl ₂ treatment on poly-crystalline CdTe thin films
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