Quantum transport properties of gas molecules adsorbed on Fe doped armchair graphene nanoribbons: A first principle study

Zitoune, H.; Adessi, Ch.; Benchallal, Lotfi; Samah, M.

doi:10.1016/j.jpcs.2021.109996

Cited by 16 publications

(2 citation statements)

References 51 publications

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“…The AGNRH results in a larger bandgap of 0.96 eV, whereas ZGNRH shows a band gap of 0.40 eV which resembles with the reported values of 0.91 eV for 13AGNRH by Zitoune et al and 0.40 eV for 12ZGNRH by Dai et al in the literature. 71,72 Furthermore, atom projected density of states for 12ZGNRH (shown in Figure S5) reveals that the dominant peaks residing ∼0.5 eV away from Fermi level originate mainly from edge C atoms, while for AGNRH, dominant peaks near Fermi level arise from all the bulk C atoms (Figure S2). 73 The isosurface plot of spin-polarized density for 12ZGNRH in the AFM state shown in Figure 2c, also agrees with the reported finding that local magnetization is staggered on edge C atoms, with ferromagnetic ordering within the edge and antiferromagentic coupling between both the edges.…”

Section: Resultsmentioning

confidence: 99%

Quantum Interference Controlled Spin-Polarized Electron Transmission in Graphene Nanoribbons

Ali¹,

Bajaj²,

Ali³

2022

J. Phys. Chem. C

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In graphene-based nanojunctions, the edge-topology of graphene nanoribbons (GNRs) is crucial to modulate the spin-dependent transport through quantum interference (QI). Herein we have investigated the quantum transport properties of armchair GNRs (AGNRs) and zigzag GNRs (ZGNRs) nanoribbons employing density functional theory in combination with nonequilibrium Green’s function (NEGF-DFT) techniques. The spin-polarized transmission spectra, with spin-filtering efficiency up to 50%, are observed for the ZGNRs in the low-lying ferromagnetic state. Such spin-response in the transmission spectra remains silent for the nonmagnetic AGNR and antiferromagnetic ZGNR in their respective ground states. Furthermore, upon reducing the width of ZGNR, we observed that the evolved spin-dependent QI features lead to high spin-filtering efficiency.

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Section: Resultsmentioning

confidence: 99%

Quantum Interference Controlled Spin-Polarized Electron Transmission in Graphene Nanoribbons

Ali¹,

Bajaj²,

Ali³

2022

J. Phys. Chem. C

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“…They also found that an increase in the strain applied to the graphene sheet decreases its adsorption capacity. Fe-doped armchair graphene nanoribbons (Fe-AGNR) are candidates for NO and NO 2 sensing devices due to their electronic and transport properties [ 152 ].…”

Section: Adsorption On Systems Doped With Transition Metalsmentioning

confidence: 99%

Carbon Nanostructures Doped with Transition Metals for Pollutant Gas Adsorption Systems

2021

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The adsorption of molecules usually increases capacity and/or strength with the doping of surfaces with transition metals; furthermore, carbon nanostructures, i.e., graphene, carbon nanotubes, fullerenes, graphdiyne, etc., have a large specific area for gas adsorption. This review focuses on the reports (experimental or theoretical) of systems using these structures decorated with transition metals for mainly pollutant molecules’ adsorption. Furthermore, we aim to present the expanding application of nanomaterials on environmental problems, mainly over the last 10 years. We found a wide range of pollutant molecules investigated for adsorption in carbon nanostructures, including greenhouse gases, anticancer drugs, and chemical warfare agents, among many more.

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Chemisorption Analysis of NOx Sensor Using NF/Pr-AGNR: A DFT Investigation

Verma,

Solanki,

Majumder

2024

Lecture Notes in Electrical Engineering

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Quantum transport properties of gas molecules adsorbed on Fe doped armchair graphene nanoribbons: A first principle study

Cited by 16 publications

References 51 publications

Quantum Interference Controlled Spin-Polarized Electron Transmission in Graphene Nanoribbons

Quantum Interference Controlled Spin-Polarized Electron Transmission in Graphene Nanoribbons

Carbon Nanostructures Doped with Transition Metals for Pollutant Gas Adsorption Systems

Chemisorption Analysis of NOx Sensor Using NF/Pr-AGNR: A DFT Investigation

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