Graphene is a zero-bandgap conductor with high carrier mobility. It is desired to search for an opening of band structure of graphene such that this kind of material can be applied in electronic devices. Depositing hexagonal Boron Nitride (h-BN) opens a bandgap in the band structure of graphene. Using DFT Material Properties Simulator in nanoHUB, the band structure of the bilayer and bulk system of graphene and h-BN is presented. Based on the density of states (DOS) data, the bandgap opening is obtained. The band structure of different alignment between graphene and h-BN layers is calculated. Using LanTrap, electron thermal conductivity of this material is investigated.

Shukai Yao performed the band structure calculation. Luis Regalado Bermejo performed the transport properties calculation.

[1] Fan Y, Zhao M, Wang Z, et al. Tunable electronic structures of graphene/boron nitride heterobilayers[J]. Applied Physics Letters, 2011, 98(8): 083103.

[2] Giovannetti G, Khomyakov P A, Brocks G, et al. Substrate-induced band gap in graphene on hexagonal boron nitride: Ab initio density functional calculations[J]. Physical Review B, 2007, 76(7): 073103.

Researchers should cite this work as follows:

• Shukai Yao, Luis Regalado Bermejo, Alejandro Strachan (2018), "Electronic Structure and Transport Properties of Graphene on Hexagonal Boron Nitride," https://nanohub.org/resources/29285.

  BibTex | EndNote

1. band structure
2. density functional theory (DFT)
3. graphene
4. Landauer Transport
5. Seebeck coefficient
6. thermal transport
7. tool:lantrap