Zinc-blende--wurtzite polytypism in semiconductors

Journal Article · Thu Oct 15 04:00:00 EDT 1992 · Physical Review, B: Condensed Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.46.10086· OSTI ID:7028880

Yeh, C; Lu, Z W; Froyen, S; Zunger, A ^[1]

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1. National Renewable Energy Laboratory, Golden, Colorado 80401 (United States)

The zinc-blende (ZB) and wurtzite (W) structures are the most common crystal forms of binary octet semiconductors. In this work we have developed a simple scaling that systematizes the {ital T}=0 energy difference {Delta}{ital E}{sub W{minus}ZB} between W and ZB for all simple binary semiconductors. We have first calculated the energy difference {Delta}{ital E}{sub W{minus}ZB}{sup LDF}({ital AB}) for AlN, GaN, InN, AlP, AlAs, GaP, GaAs, ZnS, ZnSe, ZnTe, CdS, C, and Si using a numerically precise implementation of the first-principles local-density formalism (LDF), including structural relaxations. We then find a {ital linear} scaling between {Delta}{ital E}{sub W{minus}ZB}{sup LDF}({ital AB}) and an atomistic orbital-radii coordinate {ital {tilde R}}({ital A},{ital B}) that depends only on the properties of the free atoms {ital A} and {ital B} making up the binary compound {ital AB}. Unlike classical structural coordinates (electronegativity, atomic sizes, electron count), {ital {tilde R}} is an orbital-dependent quantity; it is calculated from atomic pseudopotentials. The good linear fit found between {Delta}{ital E}{sub W{minus}ZB} and {ital {tilde R}} (rms error of {similar to}3 meV/atom) permits predictions of the W{minus}ZB energy difference for many more {ital AB} compounds than the 13 used in establishing this fit. We use this model to identify chemical trends in {Delta}{ital E}{sub W{minus}ZB} in the IV-IV, III-V, II-VI, and I-VII octet compounds as either the anion or the cation are varied. We further find that the ground state of MgTe is the NiAs structure and that CdSe and HgSe are stable in the ZB form. These compounds were previously thought to be stable in the W structures.

• DOE Contract Number: AC02-77CH00178
• OSTI ID: 7028880
• Journal Information: Physical Review, B: Condensed Matter; (United States), Journal Name: Physical Review, B: Condensed Matter; (United States) Vol. 46:16; ISSN 0163-1829; ISSN PRBMD
• Country of Publication: United States
• Language: English

Related Subjects

665000* -- Physics of Condensed Matter-- (1992-)
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ALUMINIUM ARSENIDES
ALUMINIUM COMPOUNDS
ALUMINIUM NITRIDES
ALUMINIUM PHOSPHIDES
ARSENIC COMPOUNDS
ARSENIDES
CADMIUM COMPOUNDS
CADMIUM SULFIDES
CARBON
CHALCOGENIDES
CRYSTAL STRUCTURE
ELECTRONEGATIVITY
ELECTRONIC STRUCTURE
ELEMENTS
GALLIUM ARSENIDES
GALLIUM COMPOUNDS
GALLIUM NITRIDES
GALLIUM PHOSPHIDES
INDIUM COMPOUNDS
INDIUM NITRIDES
INORGANIC PHOSPHORS
MATERIALS
NITRIDES
NITROGEN COMPOUNDS
NONMETALS
PHOSPHIDES
PHOSPHORS
PHOSPHORUS COMPOUNDS
PNICTIDES
SELENIDES
SELENIUM COMPOUNDS
SEMICONDUCTOR MATERIALS
SEMIMETALS
SILICON
SULFIDES
SULFUR COMPOUNDS
TELLURIDES
TELLURIUM COMPOUNDS
ZINC COMPOUNDS
ZINC SELENIDES
ZINC SULFIDES
ZINC TELLURIDES