Possibility of spin-polarized transport in edge fluorinated armchair boron nitride nanoribbons

Mohan, Hari; Saxena, Shailendra K.; Mishra, Vikash; Late, Ravikiran; Kumar, Rajesh; Sagdeo, Pankaj R.; Jaiswal, Neeraj K.; Srivastava, Pankaj

doi:10.1039/c5ra21832b

Cited by 18 publications

(1 citation statement)

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“…The stability of all configurations is compared by analyzing the binding energies per atom ( E b ) of each configuration. To calculate E b , we have used the generalized relation

E_{normalb} = \frac{1}{t} (E_{T} - (m E_{normalH} + n E_{Ga} + p E_{normalN} + q E_{normalF}))

where, t is total number of atoms, E T is total energy of system. The energy of isolated H, Ga, N, and F atoms and number of these atoms in the system are represented by E H , E Ga , E N , E F and m , n , p , q , respectively.…”

Section: Computational Detailsmentioning

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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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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“…The stability of all configurations is compared by analyzing the binding energies per atom ( E b ) of each configuration. To calculate E b , we have used the generalized relation