Surface stability and the selection rules of substrate orientation for optimal growth of epitaxial II-VI semiconductors
- 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)
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.
- Research Organization:
- National Renewable Energy Laboratory (NREL), Golden, CO (United States)
- Sponsoring Organization:
- USDOE Office of Energy Efficiency and Renewable Energy (EERE), Renewable Power Office. Solar Energy Technologies Office
- Grant/Contract Number:
- AC36-08GO28308
- OSTI ID:
- 1225936
- Report Number(s):
- NREL/JA-5K00-63854
- Journal Information:
- Applied Physics Letters, Vol. 107, Issue 14; Related Information: Applied Physics Letters; ISSN 0003-6951
- Publisher:
- American Institute of Physics (AIP)Copyright Statement
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
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