QuantumATK Forum
QuantumATK => General Questions and Answers => Topic started by: muhammadishaq on April 4, 2025, 01:00
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Hi all,
I hope you're doing well.
I am currently investigating the proximity effect between graphene and a WSe₂ layer, specifically looking for the band gap opening in graphene due to interaction with the WSe₂ substrate. However, despite several attempts and different approaches, I have not been able to observe the expected band gap in my calculations.
I’ve attached:
A band structure figure for your reference
The geometry optimization script
The band structure calculation script
Could you please take a look and let me know if you notice any issues or have suggestions for what might be going wrong?
Your feedback would be greatly appreciated! Thanks