TY - JOUR
T1 - A DFT study on the electronic structure, magnetic and optical properties of Er doped ZnO
T2 - Effect of Er concentration and native defects
AU - Achehboune, Mohamed
AU - Khenfouch, Mohammed
AU - Boukhoubza, Issam
AU - Derkaoui, Issam
AU - Mothudi, Bakang Moses
AU - Zorkani, Izeddine
AU - Jorio, Anouar
N1 - Funding Information:
Special thanks to the International Center of Theoretical Physics (ICTP - Trieste-Italy) and Africa Graphene Center.
Publisher Copyright:
© 2021
PY - 2022/6
Y1 - 2022/6
N2 - We report on first-principles study of the effect of Er concentration and intrinsic defects (VO and VZn) on the electronic structure and optical properties of Er-doped ZnO using the GGA + U method. The lattice constants and band gap of ZnO calculated in this work are in agreement with experimental values. The results showed that the band gap of Er-doped ZnO decreases with increasing Er concentration, while it increases with the presence of O or Zn vacancies. Furthermore, the existence of VO causes the formation of a deep donor level in the band gap. Er–ZnO + VZn is a degenerate p-type semiconductor, and shallow acceptor states are created near the Fermi level. The magnetic moment of doped ZnO increases and Er 4f electrons are responsible for the induced magnetic moments. The absorption coefficient enhances in the visible range in Er doped ZnO. In the Er–ZnO + VO model, both absorption and reflection are relatively enhanced in the visible range, leading to a decrease in light transmittance. Hence, the magneto-optoelectronic properties of ZnO could be improved by an optimal concentration of Er as well as with the presence of oxygen vacancies.
AB - We report on first-principles study of the effect of Er concentration and intrinsic defects (VO and VZn) on the electronic structure and optical properties of Er-doped ZnO using the GGA + U method. The lattice constants and band gap of ZnO calculated in this work are in agreement with experimental values. The results showed that the band gap of Er-doped ZnO decreases with increasing Er concentration, while it increases with the presence of O or Zn vacancies. Furthermore, the existence of VO causes the formation of a deep donor level in the band gap. Er–ZnO + VZn is a degenerate p-type semiconductor, and shallow acceptor states are created near the Fermi level. The magnetic moment of doped ZnO increases and Er 4f electrons are responsible for the induced magnetic moments. The absorption coefficient enhances in the visible range in Er doped ZnO. In the Er–ZnO + VO model, both absorption and reflection are relatively enhanced in the visible range, leading to a decrease in light transmittance. Hence, the magneto-optoelectronic properties of ZnO could be improved by an optimal concentration of Er as well as with the presence of oxygen vacancies.
KW - Electronic structure
KW - Er-doped ZnO
KW - First-principles
KW - GGA+U
KW - Native defects
KW - Optical properties
UR - http://www.scopus.com/inward/record.url?scp=85124186784&partnerID=8YFLogxK
U2 - 10.1016/j.cocom.2021.e00627
DO - 10.1016/j.cocom.2021.e00627
M3 - Article
AN - SCOPUS:85124186784
SN - 2352-2143
VL - 31
JO - Computational Condensed Matter
JF - Computational Condensed Matter
M1 - e00627
ER -