Four of our fellow researchers at DTU Physics, Fabian Felix Bertoldo, Sajid Ali, Simone Manti and Kristian Sommer Thygesen have published dataset no. 500 in DTU Data: “Quantum Point Defects in 2D Materials (QPOD) Database”.
The dataset, which is a whole database, is linked to the article “Quantum point defects in 2D materials - the QPOD database”, https://doi.org/10.1038/s41524-022-00730-w, which is available Open Access. The article describes the calculations and workflow behind the QPOD database.
Not only is the QPOD dataset the 500th entry in DTU Data, but it also contains roughly 500 distinct point defect systems and their respective structural, thermodynamic, and electronic properties.
Creating something good from something bad
PhD student Fabian Felix Bertoldo who has created the database as part of his project elaborates:
“Materials science often tries to improve technologies by striving towards creating pure materials. Better properties, better applications, better outcome. In our project, we try to approach it from a different angle. Instead of making materials purer, we want to add distortions – so called point defects - to our materials. Those point defects can be represented by atoms that are “ripped out” of our structures or by “putting in” atoms that do not belong there. In a lot of cases, point defects can worsen materials properties. But they can also improve them. Thanks to computational materials simulations, we try to tailor novel materials that do exactly what we want them to. We use something that is allegedly bad to create something valuable, something good. We approach this task by using computer-based methods, namely density-functional theory, to explore the space of defects in atomically thin, two-dimensional materials. Thereby, we are able calculate material properties without synthesizing them and find the best candidates for future applications, like photovoltaic materials, qubit platforms, and more.”
A valuable resource for materials science
DTU Data is the DTU research data repository. It is offered to all researchers at DTU for publication of research data that supports Open Science and the FAIR principles. All datasets in DTU Data are publicly available with a DOI enabling that the data are easy to find, access and cite.
Fabian explains that the QPOD dataset can be a valuable reference resource for experimental and theoretical researchers in the field of materials science, defect physics, and electronic structure of two-dimensional materials and can potentially benefit other projects by making data on point defects in crystalline materials more accessible, transparent, and reproducible.
Publication of research data is an emerging Open Science practice that facilitates dissemination of knowledge. Creating data often is a huge investment and effort. Research data repositories provides an opportunity to display and share research data online and globally and to facilitate scientific communication.
About the motivation for using DTU Data, Fabians says:
“DTU Data represented the ideal platform for publishing our dataset since it is an easy way to share our data with researchers in our field. In particular, the ability to conveniently generate a DOI for your data, which can be linked with a respective publication, was great. In addition, being able to group different datasets into projects really helps in exploring new data.”