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基于原子级薄的多孔氮化石墨烯体系中的铁磁性和半金属性

Ferromagnetism and Half-Metallicity in Atomically Thin Holey Nitrogenated Graphene Based Systems.

作者信息

Choudhuri Indrani, Pathak Biswarup

机构信息

Discipline of Chemistry, Indian Institute of Technology (IIT) Indore, Indore M.P., 453552, India.

Discipline of Metallurgy Engineering and Materials Science, Indian Institute of Technology (IIT) Indore, Indore M.P., 453552, India.

出版信息

Chemphyschem. 2017 Sep 6;18(17):2336-2346. doi: 10.1002/cphc.201700633. Epub 2017 Jul 26.

Abstract

Metal-free half-metallicity has been the subject of immense research focus in the field of spintronic devices. By using density functional theoretical (DFT) calculations, atomically thin holey nitrogenated graphene (C N) based systems are studied for possible spintronic applications. Ferromagnetism is observed in all the C-doped holey nitrogenated graphene. Interestingly, the holey nitrogenated graphene (C N) based system shows strong half-metallicity with a Curie temperature of approximately 297 K when a particular C-doping concentration is reached. It shows a strong half-metallicity compared with any metal-free systems studied to date. Thus, such carbon nitride based systems can be used for a 100 % spin polarized current. Furthermore, such C-doped systems show excellent dynamical, thermal, and mechanical properties. Thus, we predict a metal-free planar ferromagnetic half-metallic holey nitrogenated graphene based system for room-temperature spintronic devices.

摘要

无金属半金属性一直是自旋电子器件领域大量研究的焦点。通过使用密度泛函理论(DFT)计算,研究了基于原子级薄的多孔氮化石墨烯(C N)的系统在自旋电子学方面的潜在应用。在所有碳掺杂的多孔氮化石墨烯中都观察到了铁磁性。有趣的是,当达到特定的碳掺杂浓度时,基于多孔氮化石墨烯(C N)的系统表现出强半金属性,居里温度约为297 K。与迄今为止研究的任何无金属系统相比,它都表现出很强的半金属性。因此,这种基于碳氮化物的系统可用于100%自旋极化电流。此外,这种碳掺杂系统还表现出优异的动力学、热学和力学性能。因此,我们预测一种基于无金属平面铁磁半金属多孔氮化石墨烯的系统可用于室温自旋电子器件。

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