Electronic structure and charge transfer in 3C- and 4H-SiC

Details Electronic structure and charge transfer in 3C- and 4H-SiC Electronic structure and charge transfer in 3C- and 4H-SiC

Jul 2000

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2000njph....2...16z&link_type=abstract

New Journal of Physics, Volume 2, Issue 1, pp. 16 (2000).

Physics

8

Scientific paper

We utilized a local density functional potential, the linear combination of atomic orbital (LCAO) method, and the BZW procedure to study the electronic structure of 3C- and 4H-SiC. We present the calculated energy bands, band-gaps, effective masses of n-type carriers, and critical point transition energies. There is good agreement between the calculated electronic properties and experimental results. Our preliminary total energy calculations for 3C-SiC found an equilibrium lattice constant of a = 4.35 Å, which is in agreement with the experimentally measured value of 4.348 Å. The calculated charge transfers indicate that each silicon atom loses about 1.4 electrons that are gained by a carbon atom in both 3C- and 4H-SiC.

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