DFT Calculations for CdS/Ti3C2 HER Heterostructure
Budget: $30 – $250 USD
I am in need of a professional who can perform Density Functional Theory (DFT) calculations for a heterostructure composed of Cadmium Sulfide (CdS) and Titanium Carbide (Ti3C2) for Hydrogen Evolution Reaction (HER) analysis. This project involves using VASP software and applying the PBE functional for the calculations.
Key tasks include:
- Performing DFT calculations to analyze the properties of the CdS/Ti3C2 heterostructure.
- Generating initial structure files (POSCAR) for the heterostructure.
- Providing detailed results including band structure, density of states (DOS), and Bader charge distribution.
Ideal skills and experience for the job:
- Proficiency in VASP software for DFT calculations.
- Previous experience with analyzing heterostructures and conducting HER calculations.
- Ability to generate and manipulate structure files (POSCAR).
- Strong understanding of PBE functional in DFT calculations.
- Excellent data analysis skills to interpret band structure and DOS.
Please note that I do not currently have the initial structure files (POSCAR) for CdS and Ti3C2, so part of this project will involve generating these files. I am looking for a freelancer with strong expertise in this field who can deliver accurate and comprehensive results.
Key tasks include:
- Performing DFT calculations to analyze the properties of the CdS/Ti3C2 heterostructure.
- Generating initial structure files (POSCAR) for the heterostructure.
- Providing detailed results including band structure, density of states (DOS), and Bader charge distribution.
Ideal skills and experience for the job:
- Proficiency in VASP software for DFT calculations.
- Previous experience with analyzing heterostructures and conducting HER calculations.
- Ability to generate and manipulate structure files (POSCAR).
- Strong understanding of PBE functional in DFT calculations.
- Excellent data analysis skills to interpret band structure and DOS.
Please note that I do not currently have the initial structure files (POSCAR) for CdS and Ti3C2, so part of this project will involve generating these files. I am looking for a freelancer with strong expertise in this field who can deliver accurate and comprehensive results.