DFT dataset on bulk and 1D stibnite Sb2S3

Description

This dataset contains all computational data produced studying the bulk and one-dimensional chain of stibnite (Sb2S3). All data were obtained from first-principles calculations performed with the CRYSTAL code (https://www.crystal.unito.it) at the B3LYP-D3 and HSE06-D3 levels of theory. The dataset includes structural models, phonon dispersions, Raman spectra, electronic band structures, density of states, and electronic transport properties. Data are organised into thematic folders: /basis_sets - Gaussian-type orbitals basis sets employed throughout the simulations. /B3LYP-D3 - results obtained with the global hybrid functional B3LYP (corrected with the DFT-D3 scheme). /HSE06-D3 - results obtained with the range-separated hybrid functional HSE06 (corrected with the DFT-D3 scheme). The B3LYP-D3 and HSE06-D3 folders contain both bulk and nanorod data, subdivided into: /structure - Optimised geometries of the models (CRYSTAL input/output). /phonons/gamma-point - Gamma-point vibrational frequencies and IR/Raman spectral data. /phonon/dispersion - Phonon dispersions and dynamical matrices, phonon band structures. /bandstructure - Band structures, DOS/PDOS, with and without spin-orbit coupling (SOC) contribution. /transport - transport properties evaluated within the semiclassical Boltzmann transport framework. These data provide a thorough evaluation of these properties when moving from bulk (3D) to one-dimensional (1D) structures of Sb2S3. They can serve as a reference for future studies on stibnite and related systems, and as a basis for validating experimental Raman, optical, or ultrafast measurements.

Steps to reproduce

All input and output files necessary to reproduce the results with the CRYSTAL code are provided within this dataset.

Institutions

• University of Bologna

  Emilia-Romagna, Bologna

Categories

Licence