Data, benchmarks and code for: Two Raman peaks and transistor thresholds quantify the fixed negative charge at etched edges of monolayer MoS2

Data, benchmarks and code accompanying the article "Two Raman peaks and transistor thresholds quantify the fixed negative charge at etched edges of monolayer MoS2". 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: tip-enhanced Raman shifts at nanoribbon edges, disorder-activated Raman ratios and mobilities of deposited films, nanoribbon on-currents, measured mode Grüneisen parameters, A-exciton gauge factors, damage-halo widths, the Raman calibration constant, the threshold voltages of nanoribbon transistors against width (digitised) the threshold values quoted by three further device studies, and the defect densities counted by lateral force microscopy that set the reference film.

results/ the machine-readable results file from which every number, table and figure in the article is generated, the generated LaTeX macro file, and the cached intermediate results of the self-consistent electrostatic inversion of the threshold data (exact_cache.json) and of the line-capacitance correction (fringe_cache.json).

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

Version 9 accompanies the first revision of the article under its revised title. It contains the same code, data, results and figures as version 8, which added the self-consistent electrostatic inversion of published nanoribbon threshold voltages, the line-capacitance correction for thick gate oxides, per-material contact resistances, the threshold-voltage data sets and the regenerated figures. Relative to version 8 only the article title and the Supporting Information figure number quoted in the README changed; every number in the article is unchanged.