Inducing half-metallicity with enhanced stability in zigzag graphene nanoribbons via fluorine passivation

Jaiswal, Neeraj K.; Tyagi, Neha; Kumar, Amit; Srivastava, Pankaj

doi:10.1016/j.apsusc.2016.10.178

Cited by 34 publications

(18 citation statements)

References 44 publications

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“…Interestingly, NDR effect/switching characteristic is observed in the devices based on selective edge passivation. Our reported PVCR (on order of 10 2 –10 14 ) is much greater than that of previously reported values (1–30) observed in layered materials . Therefore, proposed fluorinated ZGaNNR can be a preferred material for realizing oscillators, memory circuits, and fast switching applications …”

Section: Resultscontrasting

confidence: 47%

“…However, its wide bandgap still remains a remarkable hurdle for realization of various electronic devices. Recently, halogen functionalization (edge passivation) has been adopted to tailor the electronic properties of zigzag edged graphene nanoribbon . It also results in enhancing the stability of nanoribbons which present them as preferred candidate over edge functionalized ZGNR via H atoms …”

Section: Introductionmentioning

confidence: 99%

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Realizing Negative Differential Resistance/Switching Phenomena in Zigzag GaN Nanoribbons by Edge Fluorination: A DFT Investigation

Inge

Jaiswal

Kondekar

2017

Adv Materials Inter

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applications. [10][11][12][13] However, on the other hand, the intrinsic wide bandgap of GaN is a major obstacle in its path for low power electronic devices. To counter this problem, researchers have studied bandgap engineering of 2D GaN via functionalizing its edges with different elements/functional groups as well as suitable dopants. [14][15][16][17][18] Owing to state of the art experimental evolution, nowadays it is possible to synthesize and characterize monolayer of various materials including III-V compound semiconductors. [19][20][21] Recently, Balushi et al., [22] have successfully synthesized graphene encapsulated few layer GaN nanosheet on the SiC substrate. Bhattacharya et al., [23] also synthesized 0.6 nm thick 2D GaN in Na-4 mica channels. In another report, GaN nanosheets were found to sustain at fields as high as 5.8 V nm −1 and 4 V nm −1 for AA'A and ABA stacking respectively which is significantly greater than the breakdown field (0.3-0.5 V nm −1 ) of bulk GaN. [24] Thus it can be concluded that a monolayer of GaN can be used for wider applications in the ambient conditions. However, its wide bandgap still remains a remarkable hurdle for realization of various electronic devices. Recently, halogen functionalization (edge passivation) has been adopted to tailor the electronic properties of zigzag edged graphene nanoribbon. [25] It also results in enhancing the stability of nanoribbons which present them as preferred candidate over edge functionalized ZGNR via H atoms. [25] Motivated from this, in the present work, we studied, the structural and electronic properties of zigzag edged GaN nanoribbons (ZGaNNRs) to reveal its potential applications in the upcoming nanodevices considering various possible combinations of F functionalization. The selection of F atom was expected to result in large charge transfer due to its higher electronegativity and therefore enhancing stability.We have studied the electronic properties of different configurations of ZGaNNRs for different widths (N z = 4-8 dimers). The energy states at the edges of ZGaNNRs significantly alter the band structure and electronic properties of the nanoribbon as compared to energy states in central region. The structural stability for each considered configuration is studied and compared. The NDR effect in 2D material-based devices is observed because of the variation in transmission coefficient and difference of the Fermi functions affected by density of states (DOS).Gallium nitride (GaN) is a commonly used material for the high power electronic devices. Its 2D analog (layered GaN) can be a promising material in low power applications due to its flexible bandgap. This study investigates the structural stability, electronic and transport properties of zigzag edged GaN nanoribbons (ZGaNNRs), considering various edge passivations to gauge its potential for beyond silicon electronic devices. Present density functional theory based calculations reveal that metallic/semiconducting nature can be obtained in ZGaNNRs via controlled edge fluorin...

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Section: Resultscontrasting

confidence: 47%

Section: Introductionmentioning

confidence: 99%

Realizing Negative Differential Resistance/Switching Phenomena in Zigzag GaN Nanoribbons by Edge Fluorination: A DFT Investigation

Inge

Jaiswal

Kondekar

2017

Adv Materials Inter

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“…Surface functionalization In 2D materials, the crystal symmetry is broken at the edges, which play an important role [158]. The way the edges are passivated have an influence on the bandstructure, and several ab-initio studies have looked at their impact on graphene [159], and TMDs [160]. Intentional introduction of defects or 1D molecules in the 2D surface in order to modify the bandstructure through functionalization has been investigated in [161], [162].…”

Section: Challenges and Opportunitiesmentioning

confidence: 99%

Modeling of Electron Devices Based on 2-D Materials

Marín

Perucchini

Marian

et al. 2018

IEEE Trans. Electron Devices

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The advent of graphene and related two-dimensional (2D) materials has attracted the interest of the electron device research community in the last fourteen years. The possibility to boost transistor performance and the prospects to build novel device concepts with 2D materials and their heterostructures has awakened a strong experimental interest that requires continuous support from modeling. In this paper we review the state of the art in simulation of electron devices based on two-dimensional materials. We outline the main methods to model the electronic bandstructure and to study electron transport, classifying them in terms of accuracy and computational cost. We briefly discuss how they can be combined in a multiscale approach to provide quantitative understanding of the mechanisms determining the operation of electron devices and we examine the application of these methods to the different families of 2D materials. Finally we shortly analyze the main open challenges of modeling 2D-based electron devices.

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“…Whereas, the mechanical and electronic properties of AGNRs are sensitive to twisting. Furthermore, researchers predicted half metallic behavior in fluorine passivated zigzag graphene nanoribbons (F-ZGNR) [43]. They studied four different structures, viz., one edge F passivated ZGNR (F-ZGNR-1), both edges F passivated ZGNR (F-ZGNR-2), F passivation on alternate sites in first configuration (alt-1), and F passivation on alternate sites in second configuration (alt-2).…”

Section: Introductionmentioning

confidence: 99%

Twisted helical armchair graphene nanoribbons: mechanical and electronic properties

et al. 2021

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The Hydrogen and Fluorine planar armchairs graphene nanoribbons (H & F AGNRs), subjected to twist deformation within fixed periodic boundary conditions. H-AGNRs is highly elastic in nature, though passivation with Fluorine does induce the plasticity when twisted beyond threshold torsional strain. This plasticity attributes to the wider bond length distribution suggests distortion of benzo-rings. The bandgap response to the effective strain of narrow GNRs N = 6, 7, and 8 get arranged as (i) monotonously increasing for q = 0, 2 and (ii) decreasing for q = 1; here, q = mod (N , 3) in effective strain space (θ 2 Σ 2 ). The effective strain space is found to be more appropriate for gauging the response of torsional strain. This trend has also been observed for Fluorine passivated AGNRs; however, because of higher sensitive response to torsional strain, the bandgap of N =7 F-AGNRs drops from Eg 0.95eV to Eg 0.05eV at extreme torsional strain forming Dirac cone at ±K allows dissipationless transport to charge carriers of high kinetic energy at low bias.

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Inducing half-metallicity with enhanced stability in zigzag graphene nanoribbons via fluorine passivation

Cited by 34 publications

References 44 publications

Realizing Negative Differential Resistance/Switching Phenomena in Zigzag GaN Nanoribbons by Edge Fluorination: A DFT Investigation

Realizing Negative Differential Resistance/Switching Phenomena in Zigzag GaN Nanoribbons by Edge Fluorination: A DFT Investigation

Modeling of Electron Devices Based on 2-D Materials

Twisted helical armchair graphene nanoribbons: mechanical and electronic properties

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