Open AccessEffects of V-heavy-doped ZnO on electric conductivity performance and absorption spectrum
Author(s) -
侯清玉,
吕致远,
赵春旺
Publication year - 2014
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.63.197102
Subject(s) - doping , materials science , conductivity , band gap , electrical resistivity and conductivity , absorption (acoustics) , analytical chemistry (journal) , range (aeronautics) , absorption spectroscopy , condensed matter physics , density functional theory , density of states , optics , optoelectronics , physics , chemistry , computational chemistry , chromatography , quantum mechanics , composite material
Nowadays, in the reports of V-heavy-doped ZnO, when the doping moles of V in the range of 0.03125 to 0.04167, there is a current controversy between the two experimental results, i.e. the conductivity may be increased or decreased as the doping content increases. To solve this contradiction, the undoped and the two different concentrations of heavy-doped V atoms in Zn1-xVxO(x=0.03125, 0.04167) compounds have been set up based on the first-principles plane wave ultra-soft pseudo potential method of density functional theory in this paper, then all three compunds are geometrically optimized, and on this basis the GGA+U method is adopted to calculate the band structures, density of states, and the absorption spectrum. Results reveal that when the doping mole of V is in the range of 0.03125 to 0.04167, the volume doped system of the is increased as the total energy decreases; as the doping mole of V increases, the formation energy is reduced, the doping system is more stable, and the relative electronic concentration decreases, the migration rate and the conductivity are reduced; as the optical band gap is enlarged, the absorption spectrum blue shift is more significant. There are in agreement with the experimental results.