TY - DATA T1 - Data underlying the publication: Guilty as Charged: The Role of Undercoordinated Indium in Electron-Charged Indium Phosphide Quantum Dots PY - 2024/08/21 AU - Maarten Stam AU - Indy du Fossé AU - Ivan Infante AU - Arjan Houtepen UR - DO - 10.4121/457ade10-97f7-40ec-b24a-aae1fe66aa65.v1 KW - Quantum Dots KW - DFT KW - Electronic Charging KW - Undercoordination KW - Trap states N2 -

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. 

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