Open AccessFirst principles study of electron field emission from the system of BN nano tuber capped and doped with carbon atom
Author(s) -
Guodong Chen,
Liuding Wang,
Bo An,
Min Yang
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.58.254
Subject(s) - homo/lumo , field electron emission , materials science , atom (system on chip) , doping , electron , electric field , atomic physics , band gap , nano , carbon atom , carbon fibers , field (mathematics) , condensed matter physics , molecular physics , physics , chemistry , optoelectronics , molecule , ring (chemistry) , organic chemistry , quantum mechanics , mathematics , pure mathematics , composite number , computer science , composite material , embedded system
The electron field emission performances of BN nano tube BNNT capped and doped with one carbon atom are investigated through the first principles calculations. The results show that the electronic structures of the systems change obviously. The shift of margin of the density of states DOS towards low energy position increases as the applied electric field and the highest occupied molecular orbital HOMO-lowest unoccupied molecular orbital LUMO gap decrease. The analyses of DOS, local DOSHOMO, LUMO and their gap consistently indicate that CeqBNNT system is more propitious to the electron field emission than other systems.