Data underlying the publication: Guilty as Charged: The Role of Undercoordinated Indium in Electron-Charged Indium Phosphide Quantum Dots
DOI: 10.4121/457ade10-97f7-40ec-b24a-aae1fe66aa65
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CC BY 4.0This dataset contains the data underlying the article ‘Guilty as Charged: The Role of Undercoordinated Indium in Electron-Charged Indium Phosphide Quantum Dots. In this paper, density functional theory (DFT) calculations are performed to determine the effect of additional negative charges on InP and InP/ZnSe QDs. It is found that undercoordinated In atoms at the surface of QDs lead to the formation of trap states once an additional electron is supplied. This dataset includes all the raw data used for this study. A number of DFT calculations were used, including geometry optimization, single point calculations to calculate the projected density of states and single point calculations to calculate the molecular orbitals. In the README file, a short description is available about the interpretation of the data.
History
- 2024-08-21 first online, published, posted
Publisher
4TU.ResearchDataFormat
.xyz files for geometries, .pdos files for the projected density of states, .cube for molecular orbitals which can be opened with software like VESTA, .png file as imageAssociated peer-reviewed publication
Guilty as Charged: The Role of Undercoordinated Indium in Electron-Charged Indium Phosphide Quantum DotsFunding
- QUALITy (grant code 17188) Nederlandse Organisatie voor Wetenschappelijk Onderzoek
Organizations
TU Delft, Faculty of Applied Sciences, Department of Chemical Engineering, Section Opto-electronic MaterialsDATA
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- 1,695,666,455 bytesMD5:
3e9cf7a999c45ec4e20cec59edecf4fb
Data repository.zip