Perturbation theory for weakly coupled two-dimensional layers

Georgios A. Tritsaris, Sharmila N. Shirodkar, Efthimios Kaxiras, Paul Cazeaux, Mitchell Luskin, Petr Plecháč, Eric Cancès

Research output: Contribution to journalArticlepeer-review

16 Scopus citations


A key issue in two-dimensional structures composed of atom-thick sheets of electronic materials is the dependence of the properties of the combined system on the features of its parts. Here, we introduce a simple framework for the study of the electronic structure of layered assemblies based on perturbation theory. Within this framework, we calculate the band structure of commensurate and twisted bilayers of graphene (Gr) and hexagonal boron nitride (h-BN), and of a Gr/h-BN heterostructure, which we compare with reference full-scale density functional theory calculations. This study presents a general methodology for computationally efficient calculations of two-dimensional materials and also demonstrates that for relatively large twist in the graphene bilayer, the perturbation of electronic states near the Fermi level is negligible.

Original languageEnglish (US)
Pages (from-to)959-966
Number of pages8
JournalJournal of Materials Research
Issue number7
StatePublished - Apr 14 2016

Bibliographical note

Funding Information:
This work was supported in part by ARO MURI Award W911NF-14-1-0247. Mitchell Luskin was also supported in part by the Radcliffe Institute for Advanced Study at Harvard University. Calculations were performed on the Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by National Science Foundation Grant No. ACI-1053575.

Publisher Copyright:
Copyright © Materials Research Society 2016.


  • electronic structure
  • nanostructure
  • simulation


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