研究目的
Investigating the material and transport properties of strained chevron graphene nanoribbons (CGNRs) for potential applications in transport devices.
研究成果
The CGNRs respond asymmetrically to compressive and tensile strains, with their bandgaps and carrier effective masses reduced under strain. Transport properties are promoted, except for some negative differential conductance behaviors. Large tensile strains can break C–C bonds, but CGNRs can restore their initial states rapidly unless the broken bonds are saturated by foreign atoms, leading to a new stable carbon structure. These findings suggest potential applications of strain-engineered CGNRs in transport devices.
研究不足
The study is theoretical and relies on simulations, which may not fully capture all real-world conditions and behaviors of CGNRs under strain.
1:Experimental Design and Method Selection:
First-principles density functional theory (DFT) simulations were performed using QUNTUM ESPRESSO code. The pseudopotential is ultrasoft and the Perdew-Burke-Ernzerhof generalized gradient approximation (PBE-GGA) is utilized.
2:Sample Selection and Data Sources:
CGNR supercell sizes in the length direction were varied manually to induce strains.
3:List of Experimental Equipment and Materials:
DFT calculations were performed with a plane-wave cutoff and estimated energy error of 544 and
4:4 × 10^-11 eV, respectively. Experimental Procedures and Operational Workflow:
The supercells were fixed, and the atom forces were relaxed with criteria of the total energies and forces being
5:4 × 10^-2 eV/?. Data Analysis Methods:
The maximally localized Wannier function (MLWF) method was employed to transform the first-principles electron Bloch wave functions into a tight binding (TB) form for transport simulations.
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