Electronic, magnetic and optical properties of C- and N-doped CeO2 bulk and (111) surface from first-principles. (May 2018)

• Record Type: Journal Article
• Authors: Dai, Shuhua; Zhou, Wei; Liu, Yanyu; Lu, Yi-Lin; Sun, Lili; Wu, Ping
• Is Part Of: Journal of physics and chemistry of solids. Volume 116(2018)
• Page Start: 187
• Page End: 193
• Publication Date: 2018-05
• Subjects: Spin polarization -- Half-metallicity -- Density functional theory -- CeO2 bulk and (111) surface -- Photocatalysts; Solids -- Periodicals; Solides -- Périodiques; Solids; Periodicals; 530.41
• DOI: 10.1016/j.jpcs.2018.01.036
• Languages: English
• ISSNs: 0022-3697

Abstract

Abstract: The electronic, magnetic and optical properties of C- and N-doped CeO2 bulk and (111) surface have been systematically investigated by first-principles calculations. The results show that the spin splitting occurs when doping atoms replace the anion sites in the CeO2 matrix, causing a local magnetic moment of 2.00, and 1.00 μ B for C- and N-doping, respectively. The strong hybridization between dopants 2 p and O 2 p triplet-states around the Fermi level gives rise to the half-metallic character for doped bulk systems, while substitution onto the surface eliminates the degeneration of dopants 2 p orbitals, which results in anisotropic spin atmosphere. Especially, owing to the low formation energy and available RTFM, N-doped CeO2 would be easily realized in the experiment and should also be wonderful candidate materials for oxide spintronics. In addition, compared with N-doped CeO2, the calculated optical properties reveal that C-doped CeO2 (111) surface is able to enhance the absorption of the visible light. Graphical abstract: Highlights: ● Magnetic and optical properties of C, N-doped CeO2 bulk and surface were investigated. ● The doped CeO2 bulk systems exhibit half-metallic character. ● The doped CeO2 surface systems result in anisotropic spin atmosphere. ● The incorporation of C/N can enhance the visible light utilization.