Open AccessFirst-principles study of field emission properties for ZnO nanotuber capped and codoped with N-M(Cd, Mg)
Author(s) -
Xin Wang,
Fazhan Wang,
Lei Zhe-Feng,
Bo Wang,
Shaoping Ma,
Zhe Wang,
Wu Zhang
Publication year - 2013
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.62.123101
Subject(s) - homo/lumo , materials science , mulliken population analysis , work function , density functional theory , doping , field electron emission , band gap , electric field , zinc , dopant , electron , nanotechnology , computational chemistry , physics , optoelectronics , molecule , chemistry , layer (electronics) , quantum mechanics , metallurgy
The first-principles density-functional theoretical calculations are performed to investigate the effects of N doped and N, M (Cd, Mg) codoped on the geometrical structures and field emission properties of capped (9, 0) zinc oxide nanotubes (ZnONT). The results show that the N could improve the stability of the structure of capped side. With the increase of the applied electric field, the density of states (DOS) shifts towards the low energy position, the highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) gap and the effective work function decrease drastically, and the electrons congregate to the capped side. The analyses of DOS/local DOS, HOMO/LUMO, and Mulliken population indicate that the field emission properties of N, Cd-Codoped ZnONT are improved, but those of N, Mg-codoped ZnONT are worsened.