Teitl: Tuning the band gap of copper I oxide via transition metal doping for improved photovoltaic applications - dataset

Živković A, Roldan A, de Leeuw NH (2019). Tuning the band gap of copper I oxide via transition metal doping for improved photovoltaic applications - dataset. Cardiff University. http://doi.org/10.17035/d.2019.0081822100

Hawliau Mynediad: Darperir Data dan drwydded Creative Commons Attribution (CC BY 4.0)

Dull Mynediad: I anfon cais i gael y data hwn, ebostiwch opendata@caerdydd.ac.uk

Crewyr y Set Ddata o Brifysgol Caerdydd

Manylion y Set Ddata

Cyhoeddwr: Cardiff University

Dyddiad (y flwyddyn) pryd y daeth y data ar gael i'r cyhoedd: 2019

Dyddiad dechrau creu'r data: 01.07.2017

Dyddiad gorffen creu'r data: 01.02.2019

Fformat y data: .xlsx

Meddalwedd ofynnol: MS Office, Libre Office, Wordpad, Notepad++

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

DOI : 10.17035/d.2019.0081822100

DOI URL: http://doi.org/10.17035/d.2019.0081822100


To explore the possibility of improving the photovoltaic properties of Cu2O via doping, the structural, electronic, and optics properties of the doped system need to be studied. Datasets arising from density functional theory based calculations are provided in the .xlsx format (can be viewed either by MS Office or Libre Office) comprising 5 data sheets which correspond to the structural, defect formation energies, electronic, optical, and photovoltaic properties of Cu2O doped with first row transition metals (FRTM).

Each sheet has a text header with descriptive data and contains multiple columns with data generated though various DFT calculations. The sheet labeled as "Structural properties" contains bond distances between various pairs of relevant atoms in pristine and FRTM doped Cu2O (in units of Angstroms). The following sheet with the label ''Defect formation energies'' containts a tabular representation of dopant atoms, their Hubbard U value used in the calculation, and the calculated defect formation energy (in units of eV) as well as the reference bulk atomic energy of the relevant boundary phase (in units of eV).

Data in the ''Electronic properties'' sheet enlists calculated eigenvalues of each electronic band (in units of electron-volts) versus a selected k-point path for each doped system considered (separate columns). Data in the ''Optical properties'' sheet comprises of multiple columns which give the real and imaginary dielectric function versus photon energy (in eV) of each doped system separately. The last data sheet, labeled "Photovoltaic efficiencies" contains the conversion efficiencies (dimensionless) of each doped system as a function of the simulated thin film thickness (in micro-meters).

Research results based upon these data are published at https://doi.org/10.1103/PhysRevMaterials.3.115202


Density functional theory, Electronic structure, Substitutional doping

Prosiectau Cysylltiedig

Diweddarwyd y tro diwethaf ar 2020-14-01 am 14:42