TY - JOUR
T1 - Effect of Yb concentration on the structural, magnetic and optoelectronic properties of Yb doped ZnO
T2 - first principles calculation
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), University of South Africa-Department of Physics and Africa Graphene Center (South Africa).
Publisher Copyright:
© 2021, The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature.
PY - 2021/12
Y1 - 2021/12
N2 - Density functional theory-based investigation of the electronic, magnetic, and optical characteristics in pure and ytterbium (Yb) doped ZnO has been carried out by the plane-wave pseudopotential technique with generalized gradient approximation. The calculated lattice parameters and band gap of pure ZnO are in good agreement with the experimental results. The energy band gap decreases with increasing Yb concentration. The Fermi level moves upward into the conduction band after doping with Yb, which shows the properties of an n-type semiconductor. New defects were created in the band-gap near the conduction band attributed to the Yb-4f states. The magnetic properties of ZnO were found to be affected by Yb doping; ferromagnetic property was observed for 4.17% Yb due to spin polarization of Yb-4f electrons. The calculated optical properties imply that Yb doped causes a blue shift of the absorption peaks, significantly enhances the absorption of the visible light, and the blue shift of the reflectivity spectrum was observed. Besides, a better transmittance of approximately 88% was observed for 4.17% Yb doped ZnO system. The refractive index and the extinction coefficient were observed to decrease as the Yb dopant concentration increased. As a result, we believe that our findings will be useful in understanding the doping impact in ZnO and will motivate further theoretical research.
AB - Density functional theory-based investigation of the electronic, magnetic, and optical characteristics in pure and ytterbium (Yb) doped ZnO has been carried out by the plane-wave pseudopotential technique with generalized gradient approximation. The calculated lattice parameters and band gap of pure ZnO are in good agreement with the experimental results. The energy band gap decreases with increasing Yb concentration. The Fermi level moves upward into the conduction band after doping with Yb, which shows the properties of an n-type semiconductor. New defects were created in the band-gap near the conduction band attributed to the Yb-4f states. The magnetic properties of ZnO were found to be affected by Yb doping; ferromagnetic property was observed for 4.17% Yb due to spin polarization of Yb-4f electrons. The calculated optical properties imply that Yb doped causes a blue shift of the absorption peaks, significantly enhances the absorption of the visible light, and the blue shift of the reflectivity spectrum was observed. Besides, a better transmittance of approximately 88% was observed for 4.17% Yb doped ZnO system. The refractive index and the extinction coefficient were observed to decrease as the Yb dopant concentration increased. As a result, we believe that our findings will be useful in understanding the doping impact in ZnO and will motivate further theoretical research.
KW - DFT + U
KW - Doped ZnO
KW - Electronic structure
KW - First principles
KW - Magnetic properties
KW - Optical properties
UR - http://www.scopus.com/inward/record.url?scp=85119374378&partnerID=8YFLogxK
U2 - 10.1007/s11082-021-03369-x
DO - 10.1007/s11082-021-03369-x
M3 - Article
AN - SCOPUS:85119374378
SN - 0306-8919
VL - 53
JO - Optical and quantum electronics
JF - Optical and quantum electronics
IS - 12
M1 - 709 (2021)
ER -