Data underlying the publication: Guilty as Charged: The Role of Undercoordinated Indium in Electron-Charged Indium Phosphide Quantum Dots

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.

本数据集支撑了论文《Guilty as Charged: The Role of Undercoordinated Indium in Electron-Charged Indium Phosphide Quantum Dots》。本文通过密度泛函理论（Density Functional Theory, DFT）计算，探究额外负电荷对磷化铟（InP）及磷化铟/硒化锌（InP/ZnSe）量子点（Quantum Dots, QDs）的影响。研究发现，当引入额外电子时，量子点表面的低配位铟原子会形成陷阱态。本数据集包含本研究使用的全部原始数据。本次研究采用了多种DFT计算方法，包括几何优化、用于计算投影态密度的单点能计算，以及用于计算分子轨道的单点能计算。在README文件中，附有关于该数据解读的简要说明。