Accession Number : ADA297252

Title :   Modelling of Wide-Band-Gap Semiconductor Alloys.

Descriptive Note : Interim rept. 1 Aug 94-31 Jul 95,

Corporate Author : CASE WESTERN RESERVE UNIV CLEVELAND OH DEPT OF PHYSICS

Personal Author(s) : Lambrecht, Walter R.

PDF Url : ADA297252

Report Date : 25 JUL 1995

Pagination or Media Count : 10

Abstract : The grant studies the band gap bowing and miscibility in wide-band-gap nitride alloy systems by means of first principles LMTO calculations. Calculations were completed for Al(x)B(1-x)N and In(x)Ga(1-x)N ordered structures and disordered alloys using a cluster expansion approach. Bond-length relaxation effects on the energy of formation were investigated using a Keating model for Al(x)B(1-x)N. Their effects on the band-gap bowing were investigated for In(x)Ga(1-x)N. Band structure calculations were completed for GaP as a function of lattice constant. A virtual crystal approach was tested for In(x)Ga(1-x)N and for (SiC)(1-x)(AlN)(x) and found to underestimate bowing in both cases. jg p.1

Descriptors :   *SEMICONDUCTORS, *ALLOYS, LINEAR SYSTEMS, CRYSTAL LATTICES, ORDER DISORDER TRANSFORMATIONS, ATOMIC ORBITALS, NITRIDES, NITROGEN, CHEMICAL BONDS, CLUSTERING, ALUMINUM, LENGTH, GALLIUM, MIXING, EXPANSION, BORON, INDIUM, SILICON CARBIDES, GALLIUM PHOSPHIDES.

Subject Categories : Properties of Metals and Alloys
      Inorganic Chemistry
      Electrical and Electronic Equipment
      Crystallography

Distribution Statement : APPROVED FOR PUBLIC RELEASE