QuantumATK Forum
QuantumATK => General Questions and Answers => Topic started by: rupesh_shukla on March 7, 2017, 18:11
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can G-BN heterobilayer be made directly from graphene bilayer (from graphite repetition) by replacing all the carbon atoms in the second layer by boron & nitrogen alternatively ?? & will it work good after quick optimization because by replacing all the carbon atoms with B & N , bond length remains same even after optimization..so is it right ??
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You can certainly build this structure in this way. There is a vast literature on the topic. I would suggest searching for it to decide on what would be the most realistic structure of such a bilayer, based on experimental and theoretical findings. It might be that the two layers grow on top of each other in different ways, depending on the growth conditions. So, the choice of the structural model depends on the actual goal of your research study of this 2D system.