Mat3ra 2D, Season 2, Episode VII

This webinar presents practical workflows for computing band offset and Schottky barrier using Quantum ESPRESSO from JupyterLab notebooks on the Mat3ra platform. The session covers band alignment and carrier-injection barriers from atomistic simulations, with examples including HfO₂(001)/Si(001) and MoS₂/Au(111) interfaces.

Webinar: Mat3ra 2D

Season 2, Episode VII: Electronics: Band Offset + Schottky Barrier

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Date: October 28, 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

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Overview:

This webinar demonstrates how to compute electronic interface properties—band offset and Schottky barrier—using Quantum ESPRESSO from JupyterLab notebooks on the Mat3ra platform. The session will focus on practical workflows for obtaining and interpreting band alignment and carrier-injection barriers from atomistic simulations.

Agenda:

1. Introduction    

• Recap of the Mat3ra-2D workflow and previous results  
• Motivation: band alignment and contacts 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 structures for band offset and Schottky barrier calculations  
• Notebook structure: input → execution → results    
• Step-by-step workflow:
  1. Band offset calculation for HfO₂(001)/Si(001)    
  2. Schottky barrier calculation for MoS₂/Au(111)

3. Results:

• Band offset calculation for HfO₂(001)/Si(001)  
• Schottky barrier calculation for MoS₂/Au(111)    
• Discussion of band alignment, carrier injection, and device-stack interpretation

4. Q&A

Hands-on session with discussion and questions