Author Topic: Zig-zag graphene nanoribbon bandgap  (Read 2962 times)

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Offline jlmwilliam

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Zig-zag graphene nanoribbon bandgap
« on: April 1, 2016, 06:50 »
Dear Quantumwise staff

In recent research, it appears the zigzag graphene nanoribbon has a band gap.
How can I correctly reproduce the result?

Offline Jess Wellendorff

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Re: Zig-zag graphene nanoribbon bandgap
« Reply #1 on: April 1, 2016, 08:41 »
You should investigate GNR band structure:
1) In Builder, the nanoribbon plugin to build a GNR.
2) In Scripter, set up a Calculator (DFT or semi-empirical), and also add Bandstructure analysis.
4) Run the calcualtion, e.g. using Job Manager.
5) On LabFloor, select the Bandstructure item and visualize it using Bandstructure Analyzer.

Offline Ulrik G. Vej-Hansen

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Re: Zig-zag graphene nanoribbon bandgap
« Reply #2 on: April 1, 2016, 09:03 »
You may also consult some tutorials about graphene in general and graphene nanoribbons, where the latter specifically deals with the bandstructure of GNRs:

http://docs.quantumwise.com/tutorials/exploring_graphene.html

http://docs.quantumwise.com/tutorials/spin_bloch_gnr.html