Journal
CHEMPHYSCHEM
Volume 12, Issue 7, Pages 1302-1309Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cphc.201100030
Keywords
density functional calculations; electronic properties; electronic structure; nanomaterials; silicon
Funding
- National Key Basic Research Development Program [2010CB631001]
- Program for Changjiang Scholars and Innovative Research Team in University
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The quantum confinement and electronic properties of silicon nanowires (SiNWs) under an external strain field epsilon and an electric field E-as well as both (epsilon plus E)-are systematically investigated using density functional theory. These two fields exist in working environments of integrated circuits. It is found that both epsilon and E lead to a drop of the band gap E-g(epsilon, E) of the SiNWs. If both fields coexist, the interaction between epsilon and E causes that E-g(epsilon, E) becomes orientation-dependent, which results from variations of both the conduction-band minimum and the valence-band maximum. The interaction is further illustrated by the density of states near the Fermi level and the eigenvalue of the highest occupied molecular orbital.
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