Density functional perturbation theory for gated two-dimensional heterostructures: Theoretical developments and application to flexural phonons in graphene

In the search for exciting new physics and the design of next-generation devices, gated two-dimensional heterostructures are becoming omnipresent. As the fabrication and characterization techniques in this field improve, first-principles methods must follow suit. The authors present here an implementation of density functional perturbation theory, tailored to simulate the electronic and vibrational properties of two-dimensional heterostructures in the field-effect configuration. They apply the method to gated graphene and show that while the field effect activates the coupling between electrons and flexural phonons, this coupling is strongly screened by the electrons of doped graphene.