Data, benchmarks and code for: Two Raman phonons quantify the fixed edge charge left by patterning monolayer transition metal dichalcogenides

Data, benchmarks and code accompanying the article "Two Raman phonons quantify the fixed edge charge left by patterning monolayer transition metal dichalcogenides". Everything needed to check or rebuild every number in the article, without re-running density functional theory, is included.

first_principles/ raw PySCF output: the chalcogen-height relaxation, the five-point biaxial strain sweep with band energies at the high-symmetry points, the symmetric frozen-phonon energies for the E' mode, the relaxed-geometry z scans for the A1' mode, the cutoff, k-mesh and vacuum convergence study, and the 6x6x1 k-mesh cross-check. The soc/ subfolder adds the fully relativistic ABINIT spin-orbit cross-check (scalar and spinor runs of the same fully relativistic pseudopotentials for MoS2 and WSe2) with its reduced spin-orbit deltas.

benchmarks/ every published measurement used in the article, as flat CSV with its source stated in the header.

results/ the machine-readable results file from which every number, table and figure in the article is generated, and the generated LaTeX macro file.

figures/ the figures as published. code/ the complete analysis code. The development repository is at https://github.com/Tanvir-Mahmud-Mahim/Width-scaling-in-monolayer-semiconductor-nanoribbon-transistors