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

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 A, which is in agreement with the experimentally measured value of 4.348 A. 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. (author)