TY - JOUR
T1 - An insight into the electronic, optical and magnetic properties of CeO2-X (X=Al, Ga) materials for optoelectronic applications
AU - Iqbal Khan, M. Junaid
AU - Batool, Hafiza Saima
AU - Akhtar, Perveen
AU - Latif, Abid
AU - Ahmad, Javed
AU - Yousaf, M.
AU - Gull, Urva
AU - Taj, Imran
AU - Yousaf, Masood
AU - Liu, Juan
AU - Ullah, Hamid
AU - Waseem, M.
N1 - Publisher Copyright:
© 2023 Elsevier Masson SAS
PY - 2023/9
Y1 - 2023/9
N2 - We investigate electronic, optical and magnetic properties of Al and Ga doped CeO2 using first principle calculations. In order to approximate exchange and correlation potential, Perdew-Burke-Ernzerhof (PBE) based generalized gradient approximation is used in Wien2k code. Spin-polarized calculations manifest non-magnetic nature of CeO2 while Al and Ga doped CeO2 points magnetic character with net magnetic moment of 3.09 μB and 2.03 μB, respectively. p-d hybridization with enormous influence of Ce 4f-, Al 3p- and Ga 3d-states is noted which tune electronic properties of selected materials. Optical absorption spectrum of pure CeO2 shows blueshift upon incorporation of impurities. Upon addition of impurities, significant reduction in band gap of CeO2 is noted. Improved absorption and conductivity along with decrease in reflectivity in the UV region embellish uses of these materials in the field of optoelectronics, photonics, solar, photocatalysis and spintronics.
AB - We investigate electronic, optical and magnetic properties of Al and Ga doped CeO2 using first principle calculations. In order to approximate exchange and correlation potential, Perdew-Burke-Ernzerhof (PBE) based generalized gradient approximation is used in Wien2k code. Spin-polarized calculations manifest non-magnetic nature of CeO2 while Al and Ga doped CeO2 points magnetic character with net magnetic moment of 3.09 μB and 2.03 μB, respectively. p-d hybridization with enormous influence of Ce 4f-, Al 3p- and Ga 3d-states is noted which tune electronic properties of selected materials. Optical absorption spectrum of pure CeO2 shows blueshift upon incorporation of impurities. Upon addition of impurities, significant reduction in band gap of CeO2 is noted. Improved absorption and conductivity along with decrease in reflectivity in the UV region embellish uses of these materials in the field of optoelectronics, photonics, solar, photocatalysis and spintronics.
KW - Al/Ga doping
KW - Cerium oxide (CeO)
KW - Density of states (DOS)
KW - Optical properties
UR - http://www.scopus.com/inward/record.url?scp=85167610216&partnerID=8YFLogxK
U2 - 10.1016/j.solidstatesciences.2023.107284
DO - 10.1016/j.solidstatesciences.2023.107284
M3 - Article
AN - SCOPUS:85167610216
SN - 1293-2558
VL - 143
JO - Solid State Sciences
JF - Solid State Sciences
M1 - 107284
ER -