The dataset of "Design of organic-inorganic hybrid heterostructured semiconductors via high-throughput materials screening for optoelectronic applications"
Creators
- 1. State Key Laboratory of Integrated Optoelectronics, Key Laboratory of Automobile Materials of MOE and College of Materials Science and Engineering, Jilin University, Changchun 130012, China
- 2. Key Laboratory for Comprehensive Energy Saving of Cold Regions Architecture of Ministry of Education and School of Materials Science and Engineering, Jilin Jianzhu University, Changchun, 130118, China
- 3. State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun 130012, China
Description
The dataset is composed of the theoretically optimized structures, energetics and electronic structures information of more than two hundreds of tetrahedral-bonding hybrid heterostructured semiconductors (HHSs). We have given the related information to reproduce the calculations by using the plane-wave pseudopotential methods within the density functional theory with the Perdew-Burke-Ernzerhof exchange-correlation functional as implemented in the Vienna Ab-initio Simulation Package. The file directory is organized as below:
|-.Input-files
|-.HHSs-CIF
|-.Tetrahedral-Bonding HHSs
|-.Inorganic_Semiconductors
|-.Organic_Molecules
|-.HHSs-INCAR
|-.HHSs-POTCAR
|-.a-[CaAs]1en ->POTCAR
……
|-.Output-data
|- Formation-energy_bandgap_information.docx
|-Relaxed_structure_information.xlsx
We expect this database will serve as a valuable resource for the scientific community to further explore the tetrahedral-bonding hybrid heterostructured semiconductors
Files
Files
(59.4 MB)
| Name | Size | Download all |
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md5:706a5e34ae73480ae7ebd80244fe5053
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59.3 MB | Download |
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md5:9eb450698b384426b45ddb7fc3d7d950
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62.9 kB | Download |