First Principle Study: Electronic Properties of Graphene on Boron Phosphide

What is it about?

We simulate the situation where a monolayer (ML) graphene was pesudomorphically grown on the (001) plane of a cubic zinc-blende (ZB) Boron Phosphide (BP) substrate. This would induce 7% of perpendicular strain, and open the ML graphene bandgap of up to 168 meV. The graphene PDOS diagram, shows that the 2s 2 and 2p 2 states at <–2 eV contributed to the tensile ε 1 strain in x direction. The 2p 2 state at >–2 eV corresponded to the compressiveε 2 strain in y direction. The nanostructure built was found to be a semimetal.

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Why is it important?

This is the published work, based on the theoretical investigation of strained graphene on the cubic boron nitride. the induced tensile and compressive strain was represented in terms of the electron orbital states, and was explained by means of PDOS red/blue shift.