Computational study on the half-metallicity in transition metal–oxide-incorporated 2D g-C<sub>3</sub>N<sub>4</sub> nanosheets

doi:10.1007/s11467-018-0754-6

Front. Phys.

2018, Vol. 13

Issue (3) : 138108 https://doi.org/10.1007/s11467-018-0754-6

RESEARCH ARTICLE

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

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Abstract

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 (T_c) 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.

Keywords half-metallicity first-principles g-C₃N₄ Curie-temperature

Corresponding Author(s): Shuang-Lin Hu (胡双林),Zhen-Peng Hu (胡振芃)

Issue Date: 24 April 2018

Cite this article:

Qian Gao (高乾),Hui-Li Wang (王会丽),Li-Fu Zhang (张丽芙), et al. Computational study on the half-metallicity in transition metal–oxide-incorporated 2D g-C₃N₄ nanosheets[J]. Front. Phys. , 2018, 13(3): 138108.

URL:

https://academic.hep.com.cn/fop/EN/10.1007/s11467-018-0754-6
https://academic.hep.com.cn/fop/EN/Y2018/V13/I3/138108

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