Open AccessTheoretical investigations on the electronic modulation of diamond nanocrystals by sulfur modification
Author(s) -
Hao Wei-Miao,
Yang Xiao-Bao
Publication year - 2015
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.64.056102
Subject(s) - sulfur , nanocrystal , diamond , materials science , chemical physics , modulation (music) , electronic structure , nanotechnology , condensed matter physics , chemistry , physics , metallurgy , composite material , acoustics
By stochastic search and the first-principles calculations, we have carried out a systematic investigation on the structural stabilities and electronic properties of sulfur-modified diamond nanocrystals. Among the possible catenarian, annular and cage-like candidates, we determine the stable structures as a function of hydrogen/sulfur chemical potentials according to the phase diagrams. In addition, we also study the electronic properties of sulfur-modified nanocrystals, including the gap modulation and charge distributions.