Abstract
Since graphene has been taken as the potential host material for next-generation electric devices, coexistence of high carrier mobility and an energy gap has the determining role in its real applications. However, in conventional methods of band-gap engineering, the energy gap and carrier mobility in graphene are seemed to be the two terminals of a seesaw, which limit its rapid development in electronic devices. Here we demonstrated the realization of insulating-like state in graphene without breaking Dirac cone. Using first-principles calculations, we found that ferroelectric substrate not only well reserves the Dirac fermions, but also induces pseudo-gap states in graphene. Calculated transport results clearly revealed that electrons cannot move along the ferroelectric direction. Thus, our work established a new concept of opening an energy gap in graphene without reducing the high mobility of carriers, which is a step towards manufacturing graphene-based devices.
Highlights
Since graphene has been taken as the potential host material for next-generation electric devices, coexistence of high carrier mobility and an energy gap has the determining role in its real applications
Our work established a new concept of opening an energy gap in graphene without reducing the high mobility of carriers, which is a step towards manufacturing graphene-based devices
Taking ferroelectric OH-boron nitride single layer (BNSL) monolayer as the substrate of graphene, we found that the linear dispersion of energy bands near the Dirac points is well preserved, demonstrating the existence of Dirac fermions in graphene
Summary
Our first-principles calculations were based on spin-polarized density functional theory (DFT) using the generalized gradient approximation (GGA) known as PW9124, implemented in the Vienna ab initio simulation package (VASP) code. The transport calculations for graphene/OH-BNSL bilayer were carried out by using the fully self-consistent non-equilibrium Green’s function method combined with first-principles calculations, implemented in ATK package[27,28]. W. et al Hydrogenation: A Simple Approach To Realize Semiconductor2Half-Metal2Metal Transition in Boron Nitride Nanoribbons. Evolution of Physical and Electronic Structures of Bilayer Graphene upon Chemical Functionalization. Baringhaus, Jens et al Exceptional ballistic transport in epitaxial graphene nanoribbons. X. et al Graphene nanoribbons with smooth edges behave as quantum wires. E. et al Why the Band Gap of Graphene Is Tunable on Hexagonal Boron Nitride. Y. et al Direct observation of a widely tunable bandgap in bilayer graphene. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.
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