https://doi.org/10.1007/s100510051030
Ab initio study of electronic structure of strained Si1-x-yGexCy/Ge(001)
1
CCAST (World Laboratory), P. O. Box 8730, Beijing 100080, PR China
2
Department of Physics, Xiamen University, Xiamen 361005, PR China
Received:
11
January
1999
Revised:
3
May
1999
Published online: 13 August 2012
The ab initio pseudopotential method within
the local density functional theory and virtual-crystal approximation is
used to study the band gap of the Si
GexCy (y
0.09) alloys on a Ge(001) substrate. The heterojunction discontinuities are
also investigated in the framework of the average bond energy theory in
conjunction with the deformation potential method. The calculated results
show that the energy gap still remains indirect and only a small amount of C
could cause the energy gap to be shrunk significantly. The top of the
valence bands of the strained SiGexCy alloys on Ge(001) is
significantly lifted and even could be greatly higher than that of Ge by the
addition of small amounts of carbon. The trends of our results are
consistent with other theoretical data.
PACS: 71.22.+i – Electronic structure of liquid metals and semiconductors and their alloys / 73.90.+f – Other topics in electronic structure and electrical properties of surfaces, interfaces, and thin films / 71.15.Hx – Pseudopotential method / 71.15.Mb – Density functional theory, local density approximation
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 1999
