Accession Number : ADA295761

Title :   Atomistic Calculations of Defects in ZnGeP2.

Descriptive Note : Final technical rept. 15 Apr 94-14 Apr 95,

Corporate Author : MICHIGAN TECHNOLOGICAL UNIV HOUGHTON DEPT OF PHYSICS

Personal Author(s) : Pandey, Ravi

PDF Url : ADA295761

Report Date : 09 JUN 1995

Pagination or Media Count : 24

Abstract : Atomistic calculations are performed to study defect energetics in ZnGeP2 were two- and three-body interatomic potentials are used to simulate the perfect lattice. Formation energies for native ionic defects and binding energies for some of the electronic defect-complexes are calculated. The dominance of antisite defect-pairs is predicted in the lattice. However, the defects controlling the spectroscopic properties would seem to be associated with vacancies. For the EPR-active acceptor center, the hole is found to be localized near the zinc vacancy rather than near the zinc antisite. The calculated results suggest that reported Hall effect and photoluminescence data are compatible with the existence of two acceptors where one is significantly shallower, experimentally by 0.27 eV, in reasonable agreement with the calculated difference of 0.37 eV. jg

Descriptors :   *DEFECTS(MATERIALS), *ZINC, SIMULATION, COMPUTATIONS, SPECTROSCOPY, COMPOSITE MATERIALS, HALL EFFECT, PHOTOLUMINESCENCE, SEMICONDUCTORS, NONLINEAR OPTICS, POINT DEFECTS, NUCLEAR BINDING ENERGY, PHOSPHIDES, ELECTRON ACCEPTORS, ENERGETIC PROPERTIES, GERMANIUM.

Subject Categories : Inorganic Chemistry
      Physical Chemistry
      Electrical and Electronic Equipment
      Crystallography
      Electricity and Magnetism

Distribution Statement : APPROVED FOR PUBLIC RELEASE