Hydroxyl-decorated graphene systems as candidates for organic metal-free ferroelectrics, multiferroics, and high-performance proton battery cathode materials

Wu, Menghao; Burton, John; Tsymbal, Evgeny Y.; Zeng, Xiao Cheng; Jena, P.

doi:10.1103/physrevb.87.081406

Cited by 111 publications

(88 citation statements)

References 57 publications

(54 reference statements)

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“…Therefore, 2D CrN is a rare 2D FM-FE multiferroic. We note that although hydroxylized graphone was predicted to be a 2D FM-FE multiferroic, the magnetic moments are contributed by the dangling 2p electrons of carbon [16]. For the PE CrN, the total energy of the FM state is lower than the nonmagnetic (paramagnetic) state, collinear 21  AFM state and 120°-Néel AFM state (see Fig.…”

Section: Crn As a 2d Hyperferroelectric Metal And A 2d Multiferroic-tmentioning

confidence: 86%

Two-dimensional hyperferroelectric metals: A different route to ferromagnetic-ferroelectric multiferroics

2017

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Recently, two-dimensional (2D) multiferroics have attracted numerous attention due to their fascinating properties and promising applications. Although the ferroelectric (FE)-ferroelastic and ferromagnetic (FM)-ferroelastic multiferroics have been observed/predicted in 2D systems, 2D ferromagnetic-ferroelectric (FM-FE) multiferroics remain to be discovered since FM insulators are very rare. Here, we proposed for the first time the concept of 2D hyperferroelectric metals, with which the insulating prerequisite for the FM-FE multiferroic is no longer required in 2D systems.We validate the concept of 2D hyperferroelectric metals and 2D metallic FM-FE multiferroics by performing first-principle calculations on 2D CrN and CrB2 systems.The 2D buckled monolayer CrN is found to be a hyperferroelectic metal with the FM ground state, i.e., a 2D FM-FE multiferroic. With the global optimization approach, we find the 2D CrB2 system has an antiferromagnetic (AFM)/planar ground state and a FM/FE metastable state, suggesting that it can be used to realize electric field control of magnetism. Our analysis demonstrates that the spin-phonon coupling and metal-

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Section: Crn As a 2d Hyperferroelectric Metal And A 2d Multiferroic-tmentioning

confidence: 86%

Two-dimensional hyperferroelectric metals: A different route to ferromagnetic-ferroelectric multiferroics

2017

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“…Copyright 2012 American Chemical Society) (c) 2D and 1D FE induced by in‐plane proton‐transfer in hydroxylized graphene and graphene nanoribbons. (Reprinted with permission from Wu, Burton, Tsymbal, Zeng, and Jena (). Copyright 2013 American Physical Society) Gray, white, purple, blue, red spheres denote C, H, V, F, O atoms, respectively…”

Section: D Fe Induced By Chemical Functionalizationmentioning

confidence: 99%

The rise of two‐dimensional van der Waals ferroelectrics

Jena

2018

WIREs Comput Mol Sci

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131

100

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Recent research on ferroelectrics based on two-dimensional (2D) materials may lead to a technological revolution, offering much higher density for integration as well as a better combination of semiconductor properties and non-volatile memories at the nanoscale compared with traditional ferroelectrics. In addition, ferroelectricity can be much more robust than ferromagnetism in 2D. In this study, we review the studies on 2D ferroelectricity starting from 2013, which are mainly firstprinciples predictions, including functionalization-induced 2D ferroelectricity in prevalent non-polar 2D materials as well as 2D intrinsic ferroelectricity, which are either in-plane or vertical. Although the number of reports on 2D ferroelectricity is still small compared to the large amount of research on 2D ferromagnetism, the potential of these materials to unravel new science and technology has stimulated considerable interest in 2D ferroelectricity, making it a fast developing field. It is interesting to note that 2D ferroelectricity was experimentally realized a year before 2D ferromagnetism, and the large difference in the Curie temperatures of these materials has further demonstrated that 2D ferroelectricity could be much more robust than 2D ferromagnetism.

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“…In their work, Wu et al81 used DFT to investigate the effects of replacing the hydrogen atoms on graphone with OH molecules. They found that the stacking of the hydroxylized graphone, which is denoted as HLGO, results in a spontaneous polarization of 43.7 μC/cm 2 along the direction in which the OH molecules point.…”

Section: Graphonementioning

confidence: 99%

New materials graphyne, graphdiyne, graphone, and graphane: review of properties, synthesis, and application in nanotechnology

Peng¹,

Dearden²,

Crean³

et al. 2014

NSA

297

182

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Plenty of new two-dimensional materials including graphyne, graphdiyne, graphone, and graphane have been proposed and unveiled after the discovery of the “wonder material” graphene. Graphyne and graphdiyne are two-dimensional carbon allotropes of graphene with honeycomb structures. Graphone and graphane are hydrogenated derivatives of graphene. The advanced and unique properties of these new materials make them highly promising for applications in next generation nanoelectronics. Here, we briefly review their properties, including structural, mechanical, physical, and chemical properties, as well as their synthesis and applications in nanotechnology. Graphyne is better than graphene in directional electronic properties and charge carriers. With a band gap and magnetism, graphone and graphane show important applications in nanoelectronics and spintronics. Because these materials are close to graphene and will play important roles in carbon-based electronic devices, they deserve further, careful, and thorough studies for nanotechnology applications.

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Hydroxyl-decorated graphene systems as candidates for organic metal-free ferroelectrics, multiferroics, and high-performance proton battery cathode materials

Cited by 111 publications

References 57 publications

Two-dimensional hyperferroelectric metals: A different route to ferromagnetic-ferroelectric multiferroics

Two-dimensional hyperferroelectric metals: A different route to ferromagnetic-ferroelectric multiferroics

The rise of two‐dimensional van der Waals ferroelectrics

New materials graphyne, graphdiyne, graphone, and graphane: review of properties, synthesis, and application in nanotechnology

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