TY - JOUR
T1 - Density functional study of 110 -oriented thin silicon nanowires
AU - Sorokin, Pavel B.
AU - Avramov, Pavel V.
AU - Kvashnin, Alexander G.
AU - Kvashnin, Dmitry G.
AU - Ovchinnikov, Sergey G.
AU - Fedorov, Alexander S.
PY - 2008/6/12
Y1 - 2008/6/12
N2 - The electronic band structure and energetic stability of two types of 110 oriented silicon nanowires terminated by hydrogen atoms are studied using the density functional theory. The nanowires truncated from the bulk silicon with [100] and [111] facets and the pentagonal star-shaped nanowires with [111] facets have the lowest cohesive energies, whereas the hexagonal star-shaped ones are the highest in energy. The star-shaped nanowires have the lowest band gaps with direct and indirect transitions for pentagonal and hexagonal types, respectively. Based on the theoretical results, an interpretation of existing experimental data has been provided.
AB - The electronic band structure and energetic stability of two types of 110 oriented silicon nanowires terminated by hydrogen atoms are studied using the density functional theory. The nanowires truncated from the bulk silicon with [100] and [111] facets and the pentagonal star-shaped nanowires with [111] facets have the lowest cohesive energies, whereas the hexagonal star-shaped ones are the highest in energy. The star-shaped nanowires have the lowest band gaps with direct and indirect transitions for pentagonal and hexagonal types, respectively. Based on the theoretical results, an interpretation of existing experimental data has been provided.
UR - http://www.scopus.com/inward/record.url?scp=45249115887&partnerID=8YFLogxK
U2 - 10.1103/PhysRevB.77.235417
DO - 10.1103/PhysRevB.77.235417
M3 - Article
AN - SCOPUS:45249115887
SN - 1098-0121
VL - 77
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
IS - 23
M1 - 235417
ER -