Electronic Properties of the Interface Between Metallic Doped Zigzag Graphene and Pristine Graphene Nanoribbons

Zaminpayma, Esmaeil; Nayebi, Payman; Emami-Razavi, Mohsen

doi:10.1007/s10904-020-01566-x

Cited by 8 publications

(5 citation statements)

References 34 publications

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“…On the one hand, the C-H bond of the nanoribbon is measured to be 1.09 Å. This is in range with the C-C bond of infinite graphene of 1.42 Å and the zigzag graphene-nanoribbon with bond lengths ranging from 1.42 Å − 1.43 Å [52,53]. The prototype SWCNT has a C-C bond of 1.43 Å in the tube direction and 1.41 Å in the armchair direction, in agreement with the previous report of Gharbavi et al [54].…”

Section: Optimized Atomic Configurationmentioning

confidence: 81%

On the nanoscale interface, electronic structure, and optical properties of nanocarbon-reinforced calcium silicate hydrates

Munio,

Domato,

Pido

et al. 2023

Phys. Scr.

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This study presents results from quantum chemical simulations of the synergetic interaction, electronic structure, and optical properties of calcium-silicate hydrates (C-S-H) reinforced by graphene-nanoribbons and single-walled carbon nanotubes (SWCNT). The calculations show that C-S-H/graphene-nanoribbon and C-S-H/SWCNT composites are stabilized by electrostatic interaction due to the charge transfer from Ca ions at the interface of C-S-H to the nearby C atoms of the graphene-nanoribbon and SWCNT. Removing Ca ions at the interface drastically decreases the strength of interaction into a weak van der Waals type. The Bader charge transfer analysis and electron distribution topology further confirm these results. Generally, the electronic states of the graphene-nanoribbon and SWCNT are shifted to lower energy in the complex. The electronic structure of graphene-nanoribbon and SWCNT is susceptible to the Ca ions-rich C-S-H environment. The composites’ overall absorption spectra can be considered superimposed of the isolated nanocarbon and C-S-H except in the lower energy region due to charge transfer and realignment of energy states. The results presented here reveal the bonding mechanism of the C-S-H with nanocarbon at the fundamental level. This work serves as a reference for the nanoengineering cement-based material with nanocarbon for the next-generation smart infrastructure.

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Section: Optimized Atomic Configurationmentioning

confidence: 81%

On the nanoscale interface, electronic structure, and optical properties of nanocarbon-reinforced calcium silicate hydrates

Munio,

Domato,

Pido

et al. 2023

Phys. Scr.

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“…However, unlike CB and CNT, the electroactive crystalline phases in the composite film containing FLG are all β crystalline phases. This is due to the fact that FLG also has a sawtooth C atom structure on its surface, which is similar with CNT, and also facilitates the formation of β crystalline phase 50 . Further, since the mass of single FLG particle is larger, the number of FLG particles is smaller at the same mass.…”

Section: Resultsmentioning

confidence: 99%

“…This is due to the fact that FLG also has a sawtooth C atom structure on its surface, which is similar with CNT, and also facilitates the formation of β crystalline phase. 50 Further, since the mass of single FLG particle is larger, the number of FLG particles is smaller at the same mass. Therefore, the number of crystalline cores is also relatively small, and the increase in F EA is not as obvious as those of CB and CNT.…”

Section: Effects Of Cb Cnt and Flg On The Crystalline Phase Of Phc Filmsmentioning

confidence: 99%

Piezoelectric, mechanical, and crystallographic properties of polyvinylidene fluoride‐hexafluoropropylene based composites reinforced by different dimensional carbon nanomaterials

Wang,

2023

Polymer Composites

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Polymer based piezoelectric materials are increasingly used because of their lightweight and flexibility. To understand the effects of different dimensional carbon nanomaterials on the properties of polyvinylidene fluoride‐hexafluoropropylene (PVDF‐HFP) based composites, carbon black (CB), carbon nanotube (CNT), and few‐layer graphene (FLG) were used to reinforce PVDF‐HFP for preparing different composites, respectively. Their piezoelectric, mechanical, and crystallographic properties were tested. The results show that CB/PVDF‐HFP composite film has the best piezoelectric property, successively followed by FLG/PVDF‐HFP and CNT/PVDF‐HFP at 0.5%, 0.05%, and 0.1% contents of CB, FLG, and CNT, respectively. In the initial crystallization stage, CB better plays the best role of crystallization core, increasing the electroactive crystalline phase content and crystallization rate. The appropriate contents of CNT and FLG promote the formation of β crystalline phase. In the polarization stage, CB forms a uniform nonconductive network in the composite film and shows the best polarization effect. CNT tends to form connections and has the worst polarization effect. FLG forms a “microcapacitor” structure to enhance the local polarization effect. The effects of CB, CNT, and FLG on crystalline phase changes and piezoelectric property enhancements of PVDF‐HFP based composites are mainly due to their differences in size, morphology, and quantity.Highlights Effects of CB, CNT, and FLG on the piezoelectricity of PVDF‐HFP are investigated; CB more obviously increases the piezoelectricity of PVDF‐HFP than CNT and FLG; α, β, and γ crystalline phase changes in PVDF‐HFP based composites are understood; CB forms smaller and more uniform crystal cores in PVDF‐HFP than CNT and FLG; CB markedly increases the contents of electroactive crystalline phases in PVDF‐HFP.

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“…This too indicates the metallic nature of the device. H substitution with B and N is sensitive to electronic transfer [26]. In all the cases of pristine as well as doping, electronic transport is strong at zero voltage in two probe system of 8ZGNR.…”

Section: Transport Propertiesmentioning

confidence: 96%

Electronic and transport properties of boron and nitrogen passivated zigzag graphene nanoribbons

Narwaria,

Chauhan,

Shrivastava

2024

Phys. Scr.

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A systematic study is conducted on 8ZGNR by edge terminations with boron and nitrogen at I and II termination sites by replacing hydrogen atoms in a single layer and in two probe systems. Electronic properties were observed in the DFT framework. Non-equilibrium green’s function (NEGF) tool was used to study the transport properties. Analysis of band structure, total energy, formation energy, and projected density of states (PDOS) suggest that despite Boron and Nitrogen passivation at all the termination sites, the electronic behavior of the system remains metallic. The analysis of Transmission spectra also confirms its metallic behavior in all these cases. This study reveals that B and N passivated graphene nanoribbons are sensitive to electronic transmission. This fact makes it potentially useful for application in nano interconnect and nano-electronic devices.

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Electronic Properties of the Interface Between Metallic Doped Zigzag Graphene and Pristine Graphene Nanoribbons

Cited by 8 publications

References 34 publications

On the nanoscale interface, electronic structure, and optical properties of nanocarbon-reinforced calcium silicate hydrates

On the nanoscale interface, electronic structure, and optical properties of nanocarbon-reinforced calcium silicate hydrates

Piezoelectric, mechanical, and crystallographic properties of polyvinylidene fluoride‐hexafluoropropylene based composites reinforced by different dimensional carbon nanomaterials

Electronic and transport properties of boron and nitrogen passivated zigzag graphene nanoribbons

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