Open AccessFirst-principles study on 3C-SiC(001)-(2×1)surface atomic structure and electronic structure
Author(s) -
Fu Liu,
Jicheng Zhou,
Tan Xiao-Chao
Publication year - 2009
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.58.7821
Subject(s) - fermi level , electronic structure , materials science , valence (chemistry) , density of states , surface states , condensed matter physics , density functional theory , surface (topology) , atomic physics , fermi gamma ray space telescope , quasi fermi level , local density approximation , electronic band structure , molecular physics , band gap , physics , semimetal , electron , quantum mechanics , geometry , mathematics
We calculate the atomic and electronic structure of 3C- SiC001-2×1 using density functional calculations within the generalized gradient approximation. The calculated results show that the atomic structure of 3C-SiC001-2×1 surface can be described by dissymmetrical Si dimmer model. The bond length of Si dimmer of 3C-SiC001-2×1 surface is 0.232 nm. The calculated results of electronic structure show that a prominent density of states exists at the Fermi level, so the 3C-SiC001-2×1 surface has the characteristics of metal. There are four surface state bands in the gap, one of which is located near the Fermi level, another at 5 eV above Fermi level, and the others in the valence bands below Fermi level.