The doi above is for this specific version of this dataset, which is currently the latest. Newer versions may be published in the future. For a link that will always point to the latest version, please use
doi: 10.4121/457ade10-97f7-40ec-b24a-aae1fe66aa65

Stam, Maarten; du Fossé, Indy; Infante, Ivan; Houtepen, Arjan (2024): Data underlying the publication: Guilty as Charged: The Role of Undercoordinated Indium in Electron-Charged Indium Phosphide Quantum Dots. Version 1. 4TU.ResearchData. dataset. https://doi.org/10.4121/457ade10-97f7-40ec-b24a-aae1fe66aa65.v1

Dataset

• Physical Chemistry (incl. Structural)
• Theoretical and Computational Chemistry
• Inorganic Chemistry
• Chemical Sciences

DFT, Electronic Charging, Quantum Dots, Trap states, Undercoordination

CC BY 4.0

RefWorks, BibTeX, Reference Manager, Endnote, DataCite, NLM, DC, CFF

by Maarten Stam , Indy du Fossé , Ivan Infante , Arjan Houtepen

This 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. 

• 2024-08-21 first online, published, posted

4TU.ResearchData

.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 image

Guilty as Charged: The Role of Undercoordinated Indium in Electron-Charged Indium Phosphide Quantum Dots

• QUALITy (grant code 17188) Nederlandse Organisatie voor Wetenschappelijk Onderzoek

TU Delft, Faculty of Applied Sciences, Department of Chemical Engineering, Section Opto-electronic Materials