Mat3ra 2D, Season 2, Episode VI

This webinar presents practical workflows for computing defect formation energies using Quantum ESPRESSO from JupyterLab notebooks on the Mat3ra platform. The session covers the setup and analysis of pristine and defective supercells, chemical-potential reference calculations, and defect energetics, with examples including oxygen vacancies and Zr substitutions in HfO₂ and selenium vacancies in WSe₂.

Webinar: Mat3ra 2D

Season 2, Episode VI: Thermodynamics: Defect Formation Energy

‍

Date: September 30, 2026, 07.30 PST / 10.30 EST / 16.30 Europe / 20.00 India / 22.30 Singapore / 23.30 Japan

Host: Timur Bazhirov

Presenter: Vsevolod (Seth) Biryukov

‍

Overview:

This webinar demonstrates how to compute thermodynamic properties—defect formation energies for vacancies and substitutional defects—using Quantum ESPRESSO from JupyterLab notebooks on the Mat3ra platform. The session will focus on practical workflows for creating defective structures, running pristine and defective-supercell calculations, and interpreting defect energetics in semiconductor device materials.

Agenda:

1. Introduction    

• Recap of the Mat3ra-2D workflow and previous results  
• Motivation: defects in semiconductor device stacks  
• How to run calculations from the notebooks

2. Methodology    

• Notebook workflow: open, log in, set up calculation, submit job, view results  
• Load pristine and defective structures for defect formation energy calculations  
• Notebook structure: input → execution → results    
• Step-by-step workflow:
  1. Pristine HfO₂ supercell calculation    
  2. Oxygen vacancy generation in HfO₂: V_O    
  3. Defective HfO₂ supercell calculation    
  4. Oxygen chemical-potential reference calculation      
  5. Defect formation energy calculation for V_O in HfO₂      
  6. Substitutional Zr defect generation in HfO₂: Zr_Hf      
  7. Defect formation energy calculation for Zr_Hf in HfO₂    
  8. Pristine WSe₂ supercell calculation      
  9. Selenium vacancy generation in WSe₂: V_Se    
  10. Defect formation energy calculation for V_Se in WSe₂
• Key parameters:
  1. K-point grids      
  2. Energy cutoffs      
  3. Convergence criteria      
  4. Supercell size      
  5. Atomic relaxation settings

3. Results:

• Oxygen vacancy formation energy in HfO₂  
• Zr substitution formation energy in HfO₂    
• Selenium vacancy formation energy in WSe₂  
• Discussion of defect energetics in gate dielectrics and 2D semiconductor channels

4. Q&A

Hands-on session with discussion and questions

‍