研究目的
To investigate how doping configuration affects electron transport in monolayer zigzag graphene nanoribbon, specifically focusing on the electrical conductance of hybrid monolayer graphene/h-BN ribbon with zigzag edges using density functional theory.
研究成果
Doping configuration significantly affects electron transport in graphene/h-BN hybrids. Replacing carbon atoms with boron and nitrogen reduces transmission overall. Transport direction configuration shows higher transmission due to uninterrupted carbon pathways and edge effects. Diagonal arrangement exhibits better transport for large substitutions. Factors like edge effects, charge carriers, and interfaces play crucial roles. These findings aid in designing graphene-based electronic devices by controlling BN domain arrangements.
研究不足
The study is based on numerical simulations using DFT, which may have approximations in exchange-correlation functionals. The model assumes specific configurations and does not account for experimental variations or real-world imperfections. The focus is on zero bias conditions, limiting insights into bias-dependent transport.
1：Experimental Design and Method Selection:
The study uses density functional theory (DFT) implemented in the SIESTA package to model and calculate electronic structures and transport properties. The non-equilibrium Green's function method is employed for transport calculations via TranSiesta. The generalized gradient approximation (GGA) with Perdew-Burke-Ernzerhof (PBE) form is used for exchange-correlation interaction, and norm-conserving Troullier-Martins pseudo-potentials model ion-electron interactions.
2：Sample Selection and Data Sources:
The system is a monolayer graphene nanoribbon with zigzag edges, including three unit cells in the transport direction. Three doping configurations are studied: replacing carbon atoms with boron and nitrogen in the transport direction (xz-direction), perpendicular to transport direction (x-direction), and diagonal direction.
3：List of Experimental Equipment and Materials:
Computational simulations are performed using software packages (SIESTA and TranSiesta), with no physical equipment mentioned.
4：Experimental Procedures and Operational Workflow:
Carbon atoms are replaced step-by-step with boron and nitrogen atoms in specified orders to create hybrid structures. Systems are optimized using a conjugate gradient algorithm until forces are below
5：01 eV/?. Transmission is calculated at zero bias voltage over an energy range of [-5, 5] eV. Data Analysis Methods:
Transmission contour plots and band gap analyses are generated. Orbital projected band analysis and charge density distributions are examined to interpret results.
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