First Principles Investigation to Explore Effects of Thulium Doping on Electronic Properties of ZnO

Effects of Thulium Doping on ZnO

  • Abdul Majid Department of Physics, University of Gujrat, Gujrat, Pakistan
  • Abdul Majid Department of Physics, University of Gujrat, Gujrat, Pakistan
  • Alia Jabeen Department of Physics, University of Gujrat, Gujrat, Pakistan
  • Muhammad Farooq Department of Physics, University of Gujrat, Gujrat, Pakistan
Keywords: density function theory, amsterdam density functional, zinc oxide, Tm doped ZnO, ferromagnetic, electronic properties

Abstract

The electronic along with the electronic properties of pure zinc oxides (ZnO) and Thulium (Tm) doped ZnO were studied by utilizing the density functional theory. The periodically arranged bulk crystalline structures were investigated for single point precision within framework of Perdew-Burke-Ernzerhof functional in generalized gradient approximation (GGA-PBE) implemented in amsterdam density functional BAND (ADF-BAND). The computed band gap of the pristine ZnO is -1.36 eV and after doping the band gap increased to 1.6 eV and new energy levels 4/ orbitals are produced in the band gap of ZnO. The pristine ZnO offers zero spin polarization whereas the Tm doped ZnO shows considerable spin polarization in the 4/ orbitals of the thulium atom which shows the ferromagnetic behaviour of the material. The modifications in electronic, magnetic as well as optical properties of ZnO induced after Tm doping are studied in detail. The band structure showing impurity levels is modeled

 

Published
2025-03-10
Issue
Vol 68 No 1 (2025): Pakistan Journal of Scientific and Industrial Research Series A: Physical Sciences
Section
Articles