Comparative first-principles analysis of electronic and absorption
calculations of mono- and co-doped ZnO with trivalent ions Gd+3 and Al+3
Abstract
In this paper, the energitics, electronic and absorption properties
analysis of ZnO doped and co-doped with trivalent ions Gd+3 and Al+3
have been performed using first-principles calculations with the hybrid
functional theory. The results show that the energetic stability can be
easily prepared the desirables Gd-, Al-doped and Gd/Al-codoped ZnO at
O-rich conditions. In addition, the incorporation of Gd+3 and Al+3 into
ZnO lattice creates shallow donor states around Fermi level in the
conduction band minimum from mainly Al-3s and Gd-6s states, which offers
good electronic properites with significant improvements for the
Gd-doping compared to other dopants and pure ZnO. The results show that
the absorption peaks of Al-doped and Gd/Al-codoped ZnO have a blue-shift
compared with pure ZnO. However, the absorption of Gd/Al-codoped ZnO is
slighly higher than that of pure and monodoped ZnO in the visible and
infrared zone. Finally, these results confirm that trivalent ions
doped-ZnO has n-type conductivity.