Open AccessAb initio structural simulation and electronic structure of amorphous carbon
Author(s) -
Wei Gao,
Jiaqi Zhu,
Li Niu,
Han Jiecai,
Dai Bao-Chang
Publication year - 2008
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.57.398
Subject(s) - fermi level , carbon fibers , materials science , electronic structure , density of states , density functional theory , amorphous solid , ab initio , fermi gamma ray space telescope , condensed matter physics , atomic physics , molecular physics , physics , chemistry , quantum mechanics , crystallography , electron , composite number , composite material
Within the framework of density-functional theory, a new and more accurate exchange correlation functional OLYP(OPTX+LYP)was used to simulate the structures of amorphous carbon at densities from 2.0 to 3.2 g/cm3. The radial distribution function and sp3 fraction of the five simulated carbon networks are in good agreement with experimental results. The calculated electronic structures indicate that the states near Fermi level are mainly contributed by sp2 carbon atoms. The states near Fermi level have a decreasing trend with increasing density and increasing sp3 content. The small ring structure increases the density of states near Fermi level. The defects will give a peak at Fermi level, which strongly reduces the band gap.