Data for "Metastable cubic tin sulfide: a novel phonon-stable chiral semiconductor"

Data for "Metastable cubic tin sulfide: a novel phonon-stable chiral semiconductor"

Raw data to accompany the article "Metastable cubic tin sulfide: a novel phonon-stable chiral semiconductor". This dataset contains the optimised crystal structure of pi-cubic SnS, data from the lattice-dynamics calculations including the calculated force constants and phonon spectra, data from the electronic-structure calculations, and the simulated frequency-dependent dielectric function and derived properties.

Subjects:
Energy
Materials sciences
Tools, technologies and methods

Cite this dataset as:
Skelton, J., 2017. Data for "Metastable cubic tin sulfide: a novel phonon-stable chiral semiconductor". University of Bath. https://doi.org/10.15125/BATH-00338.

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Data

POSCAR.vasp
text/plain (7kB)
Creative Commons: Attribution 4.0

ElectronicDOS.csv
text/plain (438kB)
Creative Commons: Attribution 4.0

Wannier90.tar.gz
application/x-gzip (266MB)
Creative Commons: Attribution 4.0

DielectricFunction.csv
text/plain (1MB)
Creative Commons: Attribution 4.0

DielectricFunct ... _Properties.csv
text/plain (2MB)
Creative Commons: Attribution 4.0

DielectricFunct ... rtyAverages.csv
text/plain (1MB)
Creative Commons: Attribution 4.0

Phonopy.tar.gz
application/x-gzip (968kB)
Creative Commons: Attribution 4.0

Creators

Contributors

Lee Burton
Data Collector

Fumiyasu Oba
Project Member

Aron Walsh
Project Leader
University of Bath

University of Bath
Rights Holder

Documentation

Documentation Files

README.rtf
text/rtf (278kB)

Funders

Engineering and Physical Sciences Research Council (EPSRC)
https://doi.org/10.13039/501100000266

Applying Long-Lived Metastable States in Switchable Functionality via Kinetic Control of Molecular Assembly
EP/K004956/1

Engineering and Physical Sciences Research Council (EPSRC)
https://doi.org/10.13039/501100000266

SUPERSOLAR Solar Energy Hub
EP/J017361/1

Engineering and Physical Sciences Research Council (EPSRC)
https://doi.org/10.13039/501100000266

Energy Materials: Computational Solutions
EP/K016288/1

Engineering and Physical Sciences Research Council (EPSRC)
https://doi.org/10.13039/501100000266

Photovoltaic Technology based on Earth Abundant Materials - PVTEAM
EP/L017792/1

Engineering and Physical Sciences Research Council (EPSRC)
https://doi.org/10.13039/501100000266

Multi-Scale Modelling of Hybrid Perovskites for Solar Cells
EP/M009580/1

Engineering and Physical Sciences Research Council (EPSRC)
https://doi.org/10.13039/501100000266

Doctoral Training Centre in Sustainable Chemical Technologies
EP/G03768X/1

Seventh Framework Programme (FP7)
https://doi.org/10.13039/501100004963

Hybrid Semiconductors: Design Principles and Material Applications
277757

Partnership for Advanced Computing in Europe AISBL (PRACE)
https://doi.org/10.13039/501100001943

IsoSwitch
13DECI0317/IsoSwitch

Japan Society for the Promotion of Science (JSPS)
https://doi.org/10.13039/501100001691

Publication details

Publication date: 2017
by: University of Bath

Version: 1

DOI: https://doi.org/10.15125/BATH-00338

URL for this record: https://researchdata.bath.ac.uk/id/eprint/338

Related articles

Skelton, J. M., Burton, L. A., Oba, F. and Walsh, A., 2017. Metastable cubic tin sulfide: A novel phonon-stable chiral semiconductor. APL Materials, 5(3), p.036101. Available from: https://doi.org/10.1063/1.4977868.

Contact information

Please contact the Research Data Service in the first instance for all matters concerning this item.

Contact person: Jonathan Skelton

Departments:

Faculty of Science
Chemistry