Author Topic: hetero-bilayer nanoribbons of boron nitride/graphene  (Read 3657 times)

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bfazi

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Hi there

How can I build a hetero-bilayer nanoribbons of boron nitride/graphene (periodic in z direction)?

Offline zh

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Re: hetero-bilayer nanoribbons of boron nitride/graphene
« Reply #1 on: January 11, 2016, 14:08 »
First construct the bilayer of graphene;
And then select part of carbon atom are replaced by B and N atom.

Offline zh

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Re: hetero-bilayer nanoribbons of boron nitride/graphene
« Reply #2 on: January 12, 2016, 09:54 »
You can do the same way.

Offline zh

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Re: hetero-bilayer nanoribbons of boron nitride/graphene
« Reply #3 on: January 14, 2016, 06:21 »
You has to make one of them (i.e., BN or C layer) in the strained state: 1) compress BN if all the lattice constants are set to that of C; 2) tensile load for C if all lattice constants are set to that of B; or 3) the lattice constants are set to the average of BN and C.