Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1595001 | Solid State Communications | 2008 | 4 Pages |
Abstract
A comparative study of the electronic band structures of hydrogen-terminated silicon atomic chains with ã110ã and ã112ã orientations was conducted using density functional theory (DFT) both with and without GW correction. A direct band gap was revealed in the ã110ã chain and an indirect band gap was revealed in the ã112ã chain. The same order of the energy levels at specific k points was observed with both levels of theory. The GW correction to the energy difference of the conduction band minima at points Î and X was within 0.16Â eV and does not change the order of energy levels. This study supports the validity of DFT for the qualitative determination of electronic band structures of low-dimensional hydrogen-terminated silicon systems.
Related Topics
Physical Sciences and Engineering
Materials Science
Materials Science (General)
Authors
A.J. Lu, R.Q. Zhang,