ZGNR-C Cove-Edged Graphene Nanoribbons: Tight-Binding Calculation Results

Florian M. Arnold from Technische Universität Dresden provides inputs and outputs for tight-binding calculations on cove-edged zigzag graphene nanoribbons. The repository contains data for structures classified by width, unit length, and cove offset, determining if they are metallic, topological insulators, or trivial semiconductors. Each analyzed structure includes atomic coordinates, band structure eigenvalues, Zak phases, and Z2 invariants.

Use Cases

• Training machine learning models to predict electronic state based on structural parameters N, a, and b.
• Validating theoretical models of topological phases in graphene nanoribbons using calculated band structures and invariants.
• Screening candidate nanoribbon geometries for desired electronic properties like metallicity or specific band gaps.

Strengths

• Data is structured by three unambiguous structural parameters (width N, unit length a, cove offset b) that define the atomistic system.
• Includes multiple data formats per structure: atomic coordinates (xsf, cif), calculation inputs, and outputs containing band structure, Zak phase, and Z2 invariant.
• Provides an empirical formula derived from the data to estimate the band gap of semiconducting ribbons.

Limitations

• Row count is unknown, which may limit suitability assessment.
• Column-level documentation is absent; field semantics must be inferred after download.
• Last update date is unknown; freshness unverified.

Provenance

Source

Technische Universität Dresden

Collection Method

Tight-binding calculations performed using PythTB.