C<sub>3</sub>N—A 2D Crystalline, Hole‐Free, Tunable‐Narrow‐Bandgap Semiconductor with Ferromagnetic Properties

Yang, Siwei; Li, Wei; Ye, Caichao; Wang, Gang; Tian, He; Zhu, Chong; He, Peng; Ding, Guqiao; Xie, Xiaoming; Liu, Yang; Lifshitz, Y.; Lee, Shuit‐Tong; Kang, Zhenhui; Jiang, Mianheng

doi:10.1002/adma.201605625

Cited by 400 publications

(347 citation statements)

References 28 publications

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“…The difference charge density is calculated by subtracting the charge densities of free C and N atoms from the charge density of C 3 N. The high charge density around the N atoms, projecting toward the CN bonds, suggest a charge transfer from C to N atoms. The band gap can be compared with 0.39 eV by Yang et al [77] and is in good agreement with previous theoretical results. The Kohn Sham charge density is integrated from the Fermi level to 2 eV below E F .…”

Section: Structure and Electronic Properties Of C 3 Nsupporting

confidence: 90%

“…In particular, graphene [1] has attracted significant interest due to its fascinating properties [2][3][4][5][6] and potential applications in many fields including optoelectronics, catalysis, energy storage, spintronics, and gas sensors. C 3 N possesses a planar structure, which can be considered as graphenelike in which nitrogen is uniformly distributed, [77,78] which suggests that it may have a high chemical activity toward certain adsorbed gas molecules in comparison to pure graphene. C 3 N possesses a planar structure, which can be considered as graphenelike in which nitrogen is uniformly distributed, [77,78] which suggests that it may have a high chemical activity toward certain adsorbed gas molecules in comparison to pure graphene.…”

Section: Introductionmentioning

confidence: 99%

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Exploiting the Novel Electronic and Magnetic Structure of C₃N via Functionalization and Conformation

Bafekry

Stampfl

Shayesteh

et al. 2019

Adv Elect Materials

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interest in its practical application has given rise to research efforts toward investigations, both theoretical/computational and experimental/synthesis into how a band gap can be introduced. [16][17][18][19] Functionalization with oxygen atoms, [20] fluorine atoms, [21,22] and hydrogen atoms [23][24][25][26][27] alters the properties of graphene and, in some cases, causes a transition to a different kind of material: For example, full hydrogenation (a graphene layer with full coverage of hydrogen on each side) leads to a nonmagnetic, direct wide-gap semiconductor, as predicted by Sofo et al. [28] from ab initio calculations, which was demonstrated experimentally by Elias et al. [29] 2 years later. Semi-hydrogenation (full coverage of hydrogen on one side), on the other hand, as predicted by Zhou et al., [30] produces the ferromagnetic, indirect narrow-gap semiconductor graphone. The predicted transition from graphene to graphone and graphane with increasing hydrogen coverage, demonstrates the decisive role of adsorbed hydrogen for determining the properties of the resulting graphene derivate. Inducing a magnetic moment in the structure is particularly important for graphene-based spintronics. [31,32] A number of studies have reported that hydrogenated graphene is magnetic for certain degrees of hydrogenation. [14,[33][34][35][36] Optical spectra could be an effective approach for studying the exchange-split electronic band structure of magnetic hydrogenated graphene, and enable the determination of whether the ground state of hydrogenated graphene is magnetic. Functionalization by adsorbed atoms can to tune the atomic, electronic, and magnetic structure of 2DMs; in particular, hydrogenation. [37][38][39][40][41] By chemically modifying C 3 N to its fully hydrogenated form (FH) C 3 N, each C or N atom will have an extra nonbonding electron. Thus, fully hydrogenated C 3 N may be expected to have similar properties to graphene, silicene, or germanene, and become a Dirac material. [42,43] 2D polyaniline (C 3 N) has recently been synthesized [44] and may find numerous potential applications such as in solar cell devices, [45] gas sensors, [46][47][48][49][50] catalysts, [51] transistors, [52,53] energy storage, [52] and other applications. [54][55][56] Theoretical studies have been performed for C 3 N including heterostructures, [57,58] effect of external fields such as strain and electric field, [59][60][61] thermal transport and mechanical properties, [62][63][64][65] doping and vacancy defects, [66,67] layer thickness, [68] edge states, [69] and magnetism. [70] 2D polyaniline, C 3 N, is of recent high interest due to its unusual properties and potential use in various technological applications. In this work, through systematic first-principles calculations, the atomic, electronic, and magnetic structure of C 3 N and the changes induced due to functionalization by the adsorption of hydrogen, oxygen, and fluorine, for different coverages and sites, as well as on formation of nanoribbons including the effect of ads...

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Section: Structure and Electronic Properties Of C 3 Nsupporting

confidence: 90%

Section: Introductionmentioning

confidence: 99%

Exploiting the Novel Electronic and Magnetic Structure of C₃N via Functionalization and Conformation

Bafekry

Stampfl

Shayesteh

et al. 2019

Adv Elect Materials

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“…27 Even down to bilayer and monolayer, CrGeTe 3 , and CrI 3 are still in the ferromagnetic state with a Curie temperature of 30 27 and 45 K, 28 respectively, which is much lower than their bulk counterparts. Recently, the reported field-effect transistors based on ferromagnetic semiconductor C 3 N quantum dots (QDs) 29 show an on-off ratio around 10 10 with the tunable bandgap ranging from visible to infrared light for different-size QDs. However, the experimental progress in producing large-scale 2D FM thin films remains an obstacle.…”

Section: Introductionmentioning

confidence: 99%

Wafer-scale two-dimensional ferromagnetic Fe3GeTe2 thin films grown by molecular beam epitaxy

et al. 2017

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Recently, layered two-dimensional ferromagnetic materials (2D FMs) have attracted a great deal of interest for developing lowdimensional magnetic and spintronic devices. Mechanically exfoliated 2D FMs were discovered to possess ferromagnetism down to monolayer. It is therefore of great importance to investigate the distinct magnetic properties at low dimensionality. Here, we report the wafer-scale growth of 2D ferromagnetic thin films of Fe 3 GeTe 2 via molecular beam epitaxy, and their exotic magnetic properties can be manipulated via the Fe composition and the interface coupling with antiferromagnetic MnTe. A 2D layer-by-layer growth mode has been achieved by in situ reflection high-energy electron diffraction oscillations, yielding a well-defined interlayer distance of 0.82 nm along {002} surface. The magnetic easy axis is oriented along c-axis with a Curie temperature of 216.4 K. Remarkably, the Curie temperature can be enhanced when raising the Fe composition. Upon coupling with MnTe, the coercive field dramatically increases 50% from 0.65 to 0.94 Tesla. The large-scale layer-by-layer growth and controllable magnetic properties make Fe 3 GeTe 2 a promising candidate for spintronic applications. It also opens up unprecedented opportunities to explore rich physics when coupled with other 2D superconductors and topological matters.

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“…Due to its extraordinary properties, C 3 N could have many potential applications in diverse fields, such as field-effect transistors, lithium-ion batteries, thermo- [40,41] Possessing so many admirable properties, graphene like C 3 N monolayer could be used as an advanced material for CO 2 captureand separation. Due to its extraordinary properties, C 3 N could have many potential applications in diverse fields, such as field-effect transistors, lithium-ion batteries, thermo- [40,41] Possessing so many admirable properties, graphene like C 3 N monolayer could be used as an advanced material for CO 2 captureand separation.…”

Section: Introductionmentioning

confidence: 99%

“…[42][43][44] Based on the extremely narrow bandgap (0.39 eV) of C 3 N, CO 2 capture on C 3 N through the electrochemical methods will be more feasible than that of C 2 N. [41,45] So, in the following parts, we will investigate three important gas mixtures, namely, postcombustion gas mixture (mainly CO 2 /N 2 ), precombustion gas mixture (predominantly-CO 2 /H 2 ), and nature gas sweetening gas mixture (CO 2 /CH 4 ), adsorption on C 3 N with the strategies of introducing charge and electric field. [42][43][44] Based on the extremely narrow bandgap (0.39 eV) of C 3 N, CO 2 capture on C 3 N through the electrochemical methods will be more feasible than that of C 2 N. [41,45] So, in the following parts, we will investigate three important gas mixtures, namely, postcombustion gas mixture (mainly CO 2 /N 2 ), precombustion gas mixture (predominantly-CO 2 /H 2 ), and nature gas sweetening gas mixture (CO 2 /CH 4 ), adsorption on C 3 N with the strategies of introducing charge and electric field.…”

Section: Introductionmentioning

confidence: 99%

First‐Principles Study of Electrocatalytically Reversible CO₂ Capture on Graphene‐like C₃N

et al. 2018

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Developing advanced materials and new technologies for efficient CO capture and gas separation can enormously alleviate its impact on global climate change. In this study, we report a comprehensive density functional theory investigation of N , CH , H , and CO adsorption on a graphene-like C N monolayer. Our calculation results show that the four gas molecules are all physisorbed on the neutral C N monolayer. However, the interaction between CO and C N can be significantly boosted via the strategies of electrochemical methods such as introducing negative charge or applying external electric field to the system. While the adsorption of N , CH and H on C N monolayer is slightly influenced with the above strategies. Moreover, CO will release spontaneously from C N monolayer once the extra charge or electric field is removed from the system. These results demonstrate that the CO capture, regeneration and separation on C N monolayer can be controllable with the method of switching on/off the charge state or electric field during the adsorption. In addition, as a new synthesized 2D material (PNAS, 2016, 113, 7414-7419), C N possesses an extremely narrow band gap of 0.39 eV, which guarantees applying negative charge or electric field to it can be easily realized in experiment by electrochemical methods.

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C₃N—A 2D Crystalline, Hole‐Free, Tunable‐Narrow‐Bandgap Semiconductor with Ferromagnetic Properties

Cited by 400 publications

References 28 publications

Exploiting the Novel Electronic and Magnetic Structure of C₃N via Functionalization and Conformation

Exploiting the Novel Electronic and Magnetic Structure of C₃N via Functionalization and Conformation

Wafer-scale two-dimensional ferromagnetic Fe3GeTe2 thin films grown by molecular beam epitaxy

First‐Principles Study of Electrocatalytically Reversible CO₂ Capture on Graphene‐like C₃N

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C3N—A 2D Crystalline, Hole‐Free, Tunable‐Narrow‐Bandgap Semiconductor with Ferromagnetic Properties

Cited by 400 publications

References 28 publications

Exploiting the Novel Electronic and Magnetic Structure of C3N via Functionalization and Conformation

Exploiting the Novel Electronic and Magnetic Structure of C3N via Functionalization and Conformation

Wafer-scale two-dimensional ferromagnetic Fe3GeTe2 thin films grown by molecular beam epitaxy

First‐Principles Study of Electrocatalytically Reversible CO2 Capture on Graphene‐like C3N

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C₃N—A 2D Crystalline, Hole‐Free, Tunable‐Narrow‐Bandgap Semiconductor with Ferromagnetic Properties

Exploiting the Novel Electronic and Magnetic Structure of C₃N via Functionalization and Conformation

Exploiting the Novel Electronic and Magnetic Structure of C₃N via Functionalization and Conformation

First‐Principles Study of Electrocatalytically Reversible CO₂ Capture on Graphene‐like C₃N