Open AccessFirst-principles study of electron field emission from the carbon nanotube with B doping and H2O adsorption
Author(s) -
Guodong Chen,
Liuding Wang,
Jiaoqiang Zhang,
Cao De-Cai,
Bo An,
Ding Fu-cai,
Liang Jin-kui
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.57.7164
Subject(s) - mulliken population analysis , electron , field electron emission , density functional theory , fermi level , carbon nanotube , doping , materials science , atomic physics , carbon nanotube quantum dot , atom (system on chip) , population , density of states , molecular physics , condensed matter physics , nanotube , physics , nanotechnology , quantum mechanics , demography , sociology , computer science , embedded system
The electron field emission performance of CNT doped with one Boron atom and with one adsorbed H2O molecular (BCNT+H2O) was investigated through the calculations of density functional theory (DFT) in this paper. The results indicated that there is an atomic scale region of electron congregation near the top of BCNT+H2O, and the electronic density of states (DOS) round the Fermi level is enhanced obviously. It is expected that BCNT+H2O be suitable for the field emission of electrons,judging from the calculation results of DOS, HOMO/LUMO and Mulliken charge population.