Modelling of Wide-Band-Gap Semiconductor Alloys.
Interim rept. 1 Aug 94-31 Jul 95,
CASE WESTERN RESERVE UNIV CLEVELAND OH DEPT OF PHYSICS
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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 AlxB1-xN and InxGa1-xN 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 AlxB1-xN. Their effects on the band-gap bowing were investigated for InxGa1-xN. Band structure calculations were completed for GaP as a function of lattice constant. A virtual crystal approach was tested for InxGa1-xN and for SiC1-xAlNx and found to underestimate bowing in both cases. jg p.1
- Properties of Metals and Alloys
- Inorganic Chemistry
- Electrical and Electronic Equipment