This R package contains a small, but easily extensible, dataset of band gaps and band edge positions of most commonly used chalcogenide semiconductor photocatalysts. The band edge positions are listed versus the absolute vacuum scale (AVS) and can easily be converted to other reference electrode scales (such as SHE) with the aid of the refelectrodes package.

To use this package, install it from this repo:

install.packages("remotes")
remotes::install_github("solarchemist/bandgaps")

If you encounter bugs or have questions please open an issue.

• The data vignette presents the complete dataset as a pretty LaTeX table.
• The diagram vignette demonstrates how to generate line-art diagrams representing the thermodynamic equilibrium positions of selected semiconductors (as commonly used in the field) with both R base graphics and ggplot2. This vignette also includes a publication-quality purely TikZ-based diagram.

The data for each semiconductor is recorded in ./inst/extdata/semiconductors.R in a simple list format. To add new semiconductors, extend this file by adding new semiconductors <- rbind(semiconductors, semiconductor_row(...)) statements. Then patch the line towards the end of the file that says usethis::use_data(semiconductors) to usethis::use_data(semiconductors, overwrite=TRUE) and rerun the R file.

Check out the source code from this repo:

git clone https://github.com/solarchemist/bandgaps.git

I suggest the following package rebuild procedure:

• Run devtools::check() (in the console or via the RStudio Build pane). Should complete with one note about undefined global functions or variables: label but no warnings nor errors:

── R CMD check results ─────────────────────────── bandgaps 0.1.1.9000 ────
Duration: 2m 23.6s
0 errors ✔ | 0 warnings ✔ | 0 notes ✔

• Run devtools::build_vignettes() ro recompile the vignettes (this rewrites the vignette output files in the doc/ directory).
• Manually remove the line doc from .gitignore (the vignette build step adds it).

Contributions are welcome, no matter whether code, bug reports or suggestions!

To cite bandgaps in publications use:

Taha Ahmed (2023). The bandgaps package: band gaps and edges for some semiconductors. DOI: 10.5281/zenodo.4099766.

Or see the CITATION.cff (citation file format) file in this repo or in the GitHub sidebar. Please note that the DOI above always resolves to the latest release of this package. If you want to explicitly cite a particular version, please use the corresponding DOI (listed on the Zenodo page).