The effect of strain on graphene-on-hBN moire heterostructures

Double-layer devices based on graphene-on-hBN (SLG/hBN) are of great interest for electronic and optical applications. We present calculations of the binding energy (BE) curves of SLG/hBN for five different configurations using variational and diffusion quantum Monte Carlo (DMC) calculations as implemented in the CASINO code [1]. We also investigate the effects of strain with lattice mismatch. We evaluate the DMC BE as functions of local lattice mismatch and the results are used to find an approximate expression for the energy as a functional of strain in the layers [4].
[1] R.J. Needs et al., J. Phys.: Condens. Matter, 2010, 22, 023201.
[2] Meng, et al., Nanoscale 7, 16046-16053 (2015); Yang, et al., Nat. Mater. 12, 792–797 (2013).
[3] Yankowitz, et al., Nat. Commun. 7, 13168 (2016).
[4] San-Jose, et al., Phys. Rev. B 90, 075428 (2014); Aitken and Huang, J. Appl. Phys. 107, 123531 (2010).