This repository provides a curated collection of XYZ structures for various Quantum Dot (QD) models, including systems like CdSe, PbSe, InP, InAs, and CsPbBr₃. These structures are tailored for Density Functional Theory (DFT) simulations and other computational studies. The models are provided in standard XYZ format, making them easy to integrate with DFT software such as CP2K, AMS, Gaussian, VASP, and Quantum ESPRESSO.
This library serves as a reliable resource for researchers and computational scientists working on QD systems. The models can be used for:
- DFT Simulations
- Electronic Property Analysis
- Structural Optimization
- 📁 Well-Organized Structures: A diverse set of quantum dot compositions in ready-to-use XYZ format.
- 🛠️ Pre-Optimized Models: All structures are pre-optimized using DFT with CP2K, ensuring realistic geometries and bandgaps without trap states.
- ⚛️ Charge-Balanced and Non-Stoichiometric: Models closely align with experimental conditions, maintaining overall charge neutrality.
- 🧩 Surface Passivation: Ligands are represented by Cl atoms at the surface, compensating for excess charge.
- 🔄 Customizable Surface Ligands: Cl atoms can be replaced with organic ligands using the Compound Attachment Tool (CAT), previously developed by our team.
Contributions are highly encouraged! If you have new QD models, optimized structures, or suggestions for improvement, please submit a pull request.
This repository is licensed under the MIT License.
🚀 Happy Simulating!