Published September 8, 2023
| Version v2
Dataset
Open
Defect tolerance of lead-halide perovskite (100) surface relative to bulk: band bending, surface states, and characteristics of vacancies (dataset)
Creators
- 1. Department of Materials Science and Engineering, McMaster University, 1280 Main Street West, Hamilton, Ontario L8S 4L8, Canada
- 2. Univ Rennes, CNRS, ISCR (Institut des Sciences Chimiques de Rennes) UMR 6226, Rennes, France
Description
This repository contains an input data set as well as the output data that were used in a study of surface and bulk defects in cubic CsPbI3. using a Vienna ab initio simulation package (VASP) and PyDEF 2 package for processing of defect calculations. More details about organization of the dataset can be found within REDME.txt files
Files
dataset-added-during-paper-review.zip
Files
(285.6 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:f3f2317a154da62a23c53ead97a72871
|
253.7 MB | Preview Download |
|
md5:6b0c57f7d71f1bd877225137e81811f3
|
31.9 MB | Preview Download |