QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: bfazi on January 10, 2016, 19:01

Title: hetero-bilayer nanoribbons of boron nitride/graphene
Post by: bfazi on January 10, 2016, 19:01

Hi there

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

Title: Re: hetero-bilayer nanoribbons of boron nitride/graphene
Post by: zh 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.

Title: Re: hetero-bilayer nanoribbons of boron nitride/graphene
Post by: zh on January 12, 2016, 09:54

You can do the same way.

Title: Re: hetero-bilayer nanoribbons of boron nitride/graphene
Post by: zh 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.