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

作者：Guang–Lin Zhao, Diola Bagayoko · 发表于：New Journal of Physics · 年份：2000 · DOI：10.1088/1367-2630/2/1/316 · 被引用次数：79 · 研究领域：Silicon Carbide Semiconductor Technologies、Graphene research and applications、Semiconductor materials and devices

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.