Effect of Ce doping on the magnetic and optical properties of ZnO by the first principle

Abstract The absorption spectrum and the magnetic mechanism of Ce-doped ZnO are controversial. To address these issues, we investigated the effects of Ce doping on the magnetic and optical properties of ZnO using geometry optimization and energy calculation based on the first-principle generalized gradient approximation + U (GGA +  U ) method of density functional theory. First, the undoped ZnO and Ce-mono-doped ZnO supercell models were calculated. Within a limited doping amount in range 3.13–6.25 mol%, higher Ce doping amount results were observed in terms of higher doping system volume, higher formation energy, and lower system stability. Compared with the band gap of pure ZnO, the band gap of each doping system narrowed, and the absorption spectrum showed red-shift. High Ce doping amount led to weak narrowing of the band gap and weak red-shift in the absorption spectrum. The ferromagnetism of the mono-doped systems increased with increasing Ce doping concentration and was mainly attributed to the hybrid coupling effect of the Ce-4 f , Ce-5 d , and O-2 p states. Second, four Zn 30 Ce 2 O 32 supercell models with the same doping concentration and different spatial arrangements were calculated. A relatively stable antiferromagnetic state was observed when -Ce-O-Ce- was doped along the a-axis bonding of the Ce double-doped ZnO system, whereas favorable ferromagnetic state was found when -Ce-O-Ce- was doped along the deflection of the c-axis. The Curie temperature of doping system can be higher than room temperature.

[1]  Xiaoyang Liu,et al.  Effects of Cr-doping on the optical and magnetic properties in ZnO nanoparticles prepared by sol-gel method , 2009 .

[2]  Chia-Hung Hsu,et al.  The dominant effect of non-centrosymmetric displacement on the crystal-field energy splitting in the strained a-plane ZnO epi-films on r-plane sapphires , 2017 .

[3]  A. Vinogradov,et al.  Intensity of visible and IR emission of intracenter 4f transitions of RE ions in Er- and Tm-doped ZnO films with additional Ag, Li, and N impurities , 2016 .

[4]  Yongfa Zhu,et al.  Correlation Effects on Lattice Relaxation and Electronic Structure of ZnO within the GGA+U Formalism , 2013 .

[5]  A. Benyoussef,et al.  First-principles prediction of the magnetism of 4f rare-earth-metal-doped wurtzite zinc oxide , 2014 .

[6]  A. Franco,et al.  Room temperature ferromagnetism in Eu-doped ZnO nanoparticulate powders prepared by combustion reaction method , 2014 .

[7]  Curie temperatures of III–V diluted magnetic semiconductors calculated from first principles , 2003 .

[8]  John B. Goodenough,et al.  An interpretation of the magnetic properties of the perovskite-type mixed crystals La1-xSrxCoO3-λ , 1958 .

[9]  Binay Kumar,et al.  Synthesis and enhanced properties of cerium doped ZnO nanorods , 2014 .

[10]  D. Bagayoko.  Understanding density functional theory (DFT) and completing it in practice , 2014 .

[11]  Q. Jiang,et al.  Experimental and first‐principle investigation of Cu‐doped ZnO ferromagnetic powders , 2011, Crystal Research and Technology.

[12]  T. Thongtem,et al.  Sonochemical synthesis of Dy-doped ZnO nanostructures and their photocatalytic properties , 2013 .

[13]  Vipin Kumar,et al.  Effect of Ce doping on the structural, optical and magnetic properties of ZnO nanoparticles , 2016, Journal of Materials Science: Materials in Electronics.

[14]  S. Sayadi,et al.  Effect of cerium doping on the textural, structural and optical properties of zinc oxide: Role of cerium and hydrogen peroxide to enhance the photocatalytic degradation of endocrine disrupting compounds , 2015 .

[15]  J. Kanamori,et al.  Superexchange interaction and symmetry properties of electron orbitals , 1959 .

[16]  Effect of rare earth metal ion Ce3+ on the structural, optical and magnetic properties of ZnO nanoparticles synthesized by the co-precipitation method , 2017, Journal of Materials Science: Materials in Electronics.

[17]  G. Schütz,et al.  Ferromagnetic behaviour of Fe-doped ZnO nanograined films , 2013, Beilstein journal of nanotechnology.

[18]  C. Walle,et al.  First-principles calculations for defects and impurities: Applications to III-nitrides , 2004 .

[19]  C. Karunakaran,et al.  Nano ZnO, Cu-doped ZnO, and Ag-doped ZnO assisted generation of light from imidazole , 2014 .

[20]  Dapeng Yu,et al.  Trapping of Ce electrons in band gap and room temperature ferromagnetism of Ce4+ doped ZnO nanowires , 2009 .

[21]  W. Mi,et al.  First-principles prediction of electronic structure and magnetic ordering of rare-earth metals doped ZnO , 2014 .

[22]  A. P. Roth,et al.  Absorption edge shift in ZnO thin films at high carrier densities , 1981 .

[23]  S. Sayadi,et al.  Photocatalytic degradation of bisphenol A in the presence of Ce–ZnO: Evolution of kinetics, toxicity and photodegradation mechanism , 2016 .

[24]  Sang‐Jae Kim,et al.  Investigation of UV photoresponse property of Al, N co-doped ZnO film , 2013 .

[25]  Shunqing Wu,et al.  Half-metallic ferromagnetism in Ag-doped ZnO: An ab initio study , 2012 .

[26]  M. Khanlary,et al.  Influence of Ce Doping Concentration on the Structural and Optical Properties of Sol–Gel Derived ZnO:Ce Nanostructures , 2015, Journal of Inorganic and Organometallic Polymers and Materials.

[27]  John P. Perdew,et al.  Physical Content of the Exact Kohn-Sham Orbital Energies: Band Gaps and Derivative Discontinuities , 1983 .

[28]  R. Rai.  Analysis of the Urbach tails in absorption spectra of undoped ZnO thin films , 2013 .

[29]  Tomoji Kawai,et al.  Magnetic and electric properties of transition-metal-doped ZnO films , 2001 .

[30]  A. Mishra,et al.  Synthesis, characterization and photoluminescence properties of Ce3+-doped ZnO-nanophosphors , 2014, Chemical Papers.

[31]  Clarence Zener,et al.  Interaction between the d -Shells in the Transition Metals. II. Ferromagnetic Compounds of Manganese with Perovskite Structure , 1951 .

[32]  Y. F. Yang,et al.  Thermal explosion reaction behaviors between Ti and C with Ni as additive under air and Ar atmosphere , 2009 .

[33]  Magnetic interactions in transition-metal-doped ZnO: An ab initio study , 2006, cond-mat/0605543.

[34]  J. M. D. Coey,et al.  Half-metallic ferromagnetism: Example of CrO2 (invited) , 2002 .

[35]  P. Bartolo-Pérez,et al.  Photoluminescence on cerium-doped ZnO nanorods produced under sequential atomic layer deposition–hydrothermal processes , 2016 .

[36]  P. Suresh,et al.  Nanostructured CexZn1−xO thin films: Influence of Ce doping on the structural, optical and electrical properties , 2014 .

[37]  A. Ekicibil,et al.  AC-magnetic susceptibility of Dy doped ZnO compounds , 2015 .

[38]  B. Viana,et al.  Eu-doped ZnO nanowire arrays grown by electrodeposition , 2013 .

[39]  T. Sekiguchi,et al.  Scanning tunnelling spectroscopy characterization of ZnO single crystals , 2001 .

[40]  Enric Canadell,et al.  Chemical effects on the optical band-gap of heavily dopedZnO:MIII(M=Al,Ga,In): An investigation by means of photoelectron spectroscopy, optical measurements under pressure, and band structure calculations , 2009 .

[41]  J. Ding,et al.  Robust room-temperature ferromagnetism with giant anisotropy in Nd-doped ZnO nanowire arrays. , 2012, Nano letters.