Structural and chemical changes in binary versus ternary tetrahedral semiconductors

Journal Article · Thu Aug 15 00:00:00 EDT 1985 · Phys. Rev. B: Condens. Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.32.2689· OSTI ID:5379720

Martins, J L; Zunger, A

The properties of a prototype ternary semiconductor with the chalcopyrite structure: MgSiP/sub 2/: are studied for the first time as a function of lattice constant, tetragonal distortion, and anion displacement with the use of the ab initio density-functional method. This system is then used as a general model for understanding the chemical and structure differences between a binary tetrahedral semiconductor (e.g., zinc blende) and its isoelectronic ternary analog (e.g., MgSiP/sub 2/).

• Research Organization: Solar Energy Research Institute, Golden, Colorado 80401
• OSTI ID: 5379720
• Journal Information: Phys. Rev. B: Condens. Matter; (United States), Journal Name: Phys. Rev. B: Condens. Matter; (United States) Vol. 32:4; ISSN PRBMD
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360602* -- Other Materials-- Structure & Phase Studies
360603 -- Materials-- Properties
ALKALINE EARTH METAL COMPOUNDS
CHALCOGENIDES
CHALCOPYRITE
CHEMICAL BONDS
COPPER COMPOUNDS
COPPER SULFIDES
CRYSTAL LATTICES
CRYSTAL STRUCTURE
ELECTRONIC STRUCTURE
IRON COMPOUNDS
IRON SULFIDES
LATTICE PARAMETERS
MAGNESIUM COMPOUNDS
MAGNESIUM PHOSPHATES
MATERIALS
MINERALS
OXYGEN COMPOUNDS
PHOSPHATES
PHOSPHIDES
PHOSPHORUS COMPOUNDS
PNICTIDES
SEMICONDUCTOR MATERIALS
SILICON COMPOUNDS
SILICON PHOSPHIDES
SULFIDE MINERALS
SULFIDES
SULFUR COMPOUNDS
TETRAGONAL LATTICES
TRANSITION ELEMENT COMPOUNDS