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

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

Manylion y Set Ddata

Cyhoeddwr: Cardiff University

Dyddiad (y flwyddyn) pryd y daeth y data ar gael i'r cyhoedd: 2018

Dyddiad dechrau creu'r data: 01.12.2016

Dyddiad gorffen creu'r data: 30.09.2017

Fformat y data: .ods

Meddalwedd ofynnol: Excel 2016, Libre Office 5

Amcangyfrif o gyfanswm maint storio'r set ddata: Llai na 100 megabeit

DOI : 10.17035/d.2017.0043151204

DOI URL: http://doi.org/10.17035/d.2017.0043151204

Related URL: http://www.chem4energy.org/index.html

Disgrifiad

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