2022
DOI: 10.1109/ojnano.2022.3223151
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Copper Passivated Zigzag MgO Nanoribbons for Potential Nanointerconnect Applications

Abstract: The present work explores the theoretical analysis of copper passivated MgONRs (Cu-MgO-Cu) for possible nanointerconnect applications. The first principles calculations based on density functional theory (DFT) and non-equilibrium Green's function are employed for theoretical investigation. Pristine MgONRs (H-MgO-H) and Cu-MgO-Cu are both thermodynamically stable and are metallic with H-MgO-H being relatively more stable. Further, the I-V characteristics evaluated using the two-probe method reveal the ohmic beh… Show more

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Cited by 5 publications
(2 citation statements)
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“…18 Firstly, the nanoribbon structures were allowed to relax until the atomic coulombic forces are less than 0.01 eV Å −1 with a 4 × 10 −5 tolerance limit. 40 Generalized gradient approximation (GGA) is implemented within the context of the Perdew–Burke–Ernzerhof (PBE) functional to account for the exchange correlational effects in the calculations. 41 A dense k -point meshing of 1 × 1 × 100 is used to integrate the Brillouin zone.…”
Section: Methodsmentioning
confidence: 99%
“…18 Firstly, the nanoribbon structures were allowed to relax until the atomic coulombic forces are less than 0.01 eV Å −1 with a 4 × 10 −5 tolerance limit. 40 Generalized gradient approximation (GGA) is implemented within the context of the Perdew–Burke–Ernzerhof (PBE) functional to account for the exchange correlational effects in the calculations. 41 A dense k -point meshing of 1 × 1 × 100 is used to integrate the Brillouin zone.…”
Section: Methodsmentioning
confidence: 99%
“…The industry-standard Virtual Nano Lab (QuantumATK) is used to analyze the atomic structure of monolayer/bilayer ArGNR using the DFT computation [16][17]. This section discusses the computational and structural model for the extraction of parameters that are necessary for sensing CH4, NH3, and NO2 contaminants.…”
Section: Modelling and Formalismmentioning
confidence: 99%