First-principles study on ferromagnetism in two-dimensional ZnO nanosheet

• Published in: Chemical physics letters 2012-10, Vol.548, p.60-63
• Main Authors: Zhang, Chang-Wen, Zheng, Fu-bao, Wang, Pei-ji, Li, Feng, Li, Ping
• Format: Article
• Language: English
• ISSN: 0009-2614; 1873-4448
• DOI: 10.1016/j.cplett.2012.08.028

[Display omitted] ► We study on the fully-hydrogenated ZnONS doped with B, C, N, and F atoms. ► B, C, and N doped systems show magnetic properties due to less electronegative than O atom. ► B and C doped ZnONSs show half-metallicity, with 100% spin-polarized current at the Fermi level. ► The long-range ferromagnetism is attributed to O–Zn–O coupling chain due to p–p interaction between dopant and host atoms. Based on first-principles calculations, we have investigated the electronic structure and magnetic properties of the fully-hydrogenated ZnO nanosheet (ZnONS) doped with B, C, N, and F atoms. The results show that p-type doped ZnONSs exhibit magnetic behaviors due to less electronegative p-type dopant than substituted oxygen atom, while n-type doping results in nonmagnetic states. More interestingly, B and C doped ZnONSs exhibit half-metallic behaviors with 100% spin-polarized current at the Fermi level. The long-range ferromagnetic order above room temperature, attributed to p–p coupling chain between two dopants, is also observed. It is expected that the physical understanding of ferromagnetic order would direct experiments to synthesize the novel ZnO-based nanostructures in spintronics.