Computational study on the half-metallicity in transition metal–oxide-incorporated 2D g-C3N4 nanosheets
Qian Gao (高乾)1, Hui-Li Wang (王会丽)1, Li-Fu Zhang (张丽芙)1, Shuang-Lin Hu (胡双林)2(), Zhen-Peng Hu (胡振芃)1()
1. School of Physics, Nankai University, Tianjin 300071, China 2. Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, Mianyang 621900, China
In this study, based on the first-principles calculations, we systematically investigated the electronic and magnetic properties of the transition metal–oxide-incorporated 2D g-C3N4 nanosheet (labeled C3N4– TM–O, TM= Sc–Mn). The results suggest that the TM–O binds to g-C3N4 nanosheets strongly for all systems. We found that the 2D C3N4–TM–O framework is ferromagnetic for TM= Sc, Ti, V, Cr, while it is antiferromagnetic for TM= Mn. All the ferromagnetic systems exhibit the half-metallic property. Furthermore, Monte Carlo simulations based on the Heisenberg model suggest that the Curie temperatures (Tc) of the C3N4–TM–O (TM= Sc, Ti, V, Cr) framework are 169 K, 68 K, 203 K, and 190 K, respectively. Based on Bader charge analysis, we found that the origin of the half-metallicity at Fermi energy can be partially attributed to the transfer of electrons from TM atoms to the g-C3N4 nanosheet. In addition, we found that not only electrons but also holes can induce half-metallicity for 2D g-C3N4 nanosheets, which may help to understand the origin of half-metallicity for graphitic carbon nitride.
Corresponding Author(s):
Shuang-Lin Hu (胡双林),Zhen-Peng Hu (胡振芃)
引用本文:
. [J]. Frontiers of Physics, 2018, 13(3): 138108.
Qian Gao (高乾), Hui-Li Wang (王会丽), Li-Fu Zhang (张丽芙), Shuang-Lin Hu (胡双林), Zhen-Peng Hu (胡振芃). Computational study on the half-metallicity in transition metal–oxide-incorporated 2D g-C3N4 nanosheets. Front. Phys. , 2018, 13(3): 138108.
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