Electronic, magnetic and optical properties of C- and N-doped CeO2 bulk and (111) surface from first-principles
Electronic, magnetic and optical properties of C- and N-doped CeO2 bulk and (111) surface from first-principles
复制标题
根据第一原理研究 C 和 N 掺杂 CeO2 块体和 (111) 表面的电子、磁和光学性质
DOI：
10.1016/j.jpcs.2018.01.036
复制
发表时间：
2018
影响因子：
4
通讯作者：
Wu Ping
中科院分区：
文献类型：
--
作者：
Dai Shuhua;Zhou Wei;Liu Yanyu;Lu Yi-Lin;Sun Lili;Wu Ping
采用第一性原理计算方法系统研究了C和N掺杂CeO2体相和（111）面的电子、磁性和光学性质.结果表明，当掺杂原子取代CeO2基体中的阴离子位置时，发生自旋劈裂，导致C和N掺杂的局域磁矩分别为2.00和1.00μ B.在费米能级附近，掺杂剂2p和O2p三重态之间的强杂化导致了掺杂体材料的半金属特性，而在表面上的取代消除了掺杂剂2p的简并，导致了各向异性的自旋气氛。特别是N掺杂CeO_2由于形成能低、RTFM容易实现等优点，在实验上很容易实现，是一种很好的氧化物自旋电子学候选材料。此外，与N掺杂CeO2相比，计算的光学性质表明C掺杂CeO2（111）表面能够增强可见光的吸收。
The electronic, magnetic and optical properties of C- and N-doped CeO2bulk 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 CeO2matrix, causing a local magnetic moment of 2.00, and 1.00μBfor C- and N-doping, respectively. The strong hybridization between dopants 2pand O 2ptriplet-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 2porbitals, which results in anisotropic spin atmosphere. Especially, owing to the low formation energy and available RTFM, N-doped CeO2would 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.