Title: Copper oxide for potential photovoltaic application - density functional theory simulation datasets

Citation
Živković A, Roldan A, de Leeuw NH (2018). Copper oxide for potential photovoltaic application - density functional theory simulation datasets. Cardiff University. http://doi.org/10.17035/d.2017.0043151204


This data is not currently available because: Intent to publish project results
Access Method: Click to email a request for this data to opendata@cardiff.ac.uk

Dataset Details
Publisher: Cardiff University
Date (year) of data becoming publicly available: 2018
Coverage start date: 01/12/2016
Coverage end date: 30/09/2017
Data format: .ods
Software Required: Excel 2016, Libre Office 5
Estimated total storage size of dataset: Less than 100 megabytes
DOI: 10.17035/d.2017.0043151204

Description

In order to study copper oxide materials as possible photovoltaics, their electronic, magnetic, and optic properties need to be assessed. Density functional theory (DFT) theoretical simulation datasets are available in the .ods format (can be viewed either by MS Office or Libre Office) comprising 3 data sheets which correspond to the mechanic, electronic, and optic properties of Cu2O, Cu4O3, and CuO. One addition sheet contains the calculated values of the electronic dipole transition matrix between certain bands (dimensionless quantity), i.e. the valence and conduction band. Each sheet has a text header with descriptive data and contains multiple columns with data generated though various DFT calculations. Data in the ''Mechanic propeties'' sheet contains calculated value of elastic constants (in units of kBar), data in the ''Electronic properties'' sheet enlists band gap energies (in units of electron-volts) versus a k-point path, while data in the ''Optic properties'' comprises of multiple columns which give the real and imaginary dielectric function versus photon energy (in electron-volts) and the absorption coefficient (in units of cm-1) versus photon energy (in electron-volts). 

Research results based upon these data are published at https://doi.org/10.1103/PhysRevB.99.035154




Keywords

Density functional theory, Semiconductors

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Last updated on 2019-02-08 at 11:10