Ordered-vacancy-compound semiconductors: Pseudocubic CdIn/sub 2/Se/sub 4/
Whereas substitutional adamantine compounds A/sub n/B/sub 4-n/C/sub 4/ (e.g., ABC/sub 2/ chalcopyrites for n = 2, or the AC and BC zinc-blende compounds for n = 4 and 0) have four metal atoms around each nonmetal atom and vice versa, ordered-vacancy compounds OVC's) AB/sub 2/C/sub 4/ have but three metal atoms (one A and two B's) around each nonmetal site (C) while the fourth (unoccupied) site forms an ordered array of vacancies. An example for OVC's is ''pseudocubic'' CdIn/sub 2/Se/sub 4/ which can be structurally derived from the layered alternate monolayer superlattice of CdSe and InSe (along the (001) direction) by removing half of the Cd atoms from each Cd plane. Such OVC's form a natural bridge between crystal and impurity physics. Much like the metal vacancy in II-VI compounds (e.g., CdSe), the vacancy in CdIn/sub 2/Se/sub 4/ has associated with it (nonmetal) ''dangling bonds'' and ''lone-pair'' electrons, which, however, form a dispersed band in the crystal. Using all-electron mixed-basis electronic-structure techniques, we study the properties of such an ordered array of vacancies in CdIn/sub 2/Se/sub 4/ vis-a$ga: -vis the experimental data
- Research Organization:
- Solar Energy Research Institute, Golden, Colorado 80401
- DOE Contract Number:
- AC02-77CH00178
- OSTI ID:
- 5219654
- Journal Information:
- Phys. Rev. B: Condens. Matter; (United States), Journal Name: Phys. Rev. B: Condens. Matter; (United States) Vol. 37:12; ISSN PRBMD
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
360602 -- Other Materials-- Structure & Phase Studies
360603* -- Materials-- Properties
BINDING ENERGY
CADMIUM COMPOUNDS
CADMIUM SELENIDES
CHALCOGENIDES
CHARGE DENSITY
CRYSTAL DEFECTS
CRYSTAL LATTICES
CRYSTAL STRUCTURE
CUBIC LATTICES
DISPERSIONS
ELECTRONIC STRUCTURE
EMISSION
ENERGY
FOURIER TRANSFORMATION
INDIUM COMPOUNDS
INDIUM SELENIDES
INTEGRAL TRANSFORMATIONS
MIXTURES
OPTICAL PROPERTIES
ORDER-DISORDER TRANSFORMATIONS
PHASE TRANSFORMATIONS
PHOTOEMISSION
PHYSICAL PROPERTIES
POINT DEFECTS
SECONDARY EMISSION
SELENIDES
SELENIUM COMPOUNDS
SUPERLATTICES
TRANSFORMATIONS
VACANCIES