Heterostructures of graphene and hBN: electronic, spin-orbit, and spin relaxation properties from first principles

Abstract

We perform extensive first-principles calculations for heterostructures composed of monolayer graphene and hexagonal boron nitride (hBN). Employing a symmetry-derived minimal tight-binding model, we extract orbital and spin-orbit coupling (SOC) parameters for graphene on hBN, as well as for hBN encapsulated graphene. Our calculations show that the parameters depend on the specific stacking configuration of graphene on hBN. We also perform an interlayer distance study for the different graphene/hBN stacks to find the corresponding lowest energy distances. For very large interlayer distances, one can recover the pristine graphene properties, as we find from the dependence of the parameters on the interlayer distance. Furthermore, we find that orbital and SOC parameters, especially the Rashba one, depend strongly on an applied transverse electric field, giving a rich playground for spin physics. Armed with the model parameters, we employ the Dyakonov-Perel formalism to calculate the spin relaxation in graphene/hBN heterostructures. We find spin lifetimes in the nanosecond range, in agreement with recent measurements. The spin relaxation anisotropy, being the ratio of out-of-plane to in-plane spin lifetimes, is found to be giant close to the charge neutrality point, decreasing with increasing doping, and being highly tunable by an external transverse electric field. This is in contrast to bilayer graphene in which an external field saturates the spin relaxation anisotropy.

arXiv comment17 pages, 22 figures, 3 tables

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• Spin-valley coupling in single-electron bilayer graphene quantum dots
• Observation of the spin-orbit gap in bilayer graphene by one-dimensional ballistic transport
• Twist- and gate-tunable proximity spin-orbit coupling, spin relaxation anisotropy, and charge-to-spin conversion in heterostructures of graphene and transition-metal dichalcogenides
• Twist Angle Controlled Collinear Edelstein Effect in van der Waals Heterostructures
• Proximity effects in graphene on monolayers of transition-metal phosphorus trichalcogenides MPX${}_3$
• Graphene on two-dimensional hexagonal BN, AlN, and GaN: Electronic, spin-orbit, and spin relaxation properties
• Heterostructures of graphene and topological insulators Bi${}_2$Se${}_3$, Bi${}_2$Te${}_3$, and Sb${}_2$Te${}_3$
• Single and bilayer graphene on the topological insulator Bi${}_2$Se${}_3$: Electronic and spin-orbit properties from first principles
• Extrinsic Orbital Hall Effect: Orbital Skew Scattering and Crossover Between Diffusive and Intrinsic Orbital Transport
• On the Nature of Interlayer Bonds in Two-dimensional Materials
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• Universal spin diffusion length in polycrystalline graphene
• Sublattice symmetry breaking and ultra low energy excitations in Graphene-on-hBN Heterostructures
• Electric fields and substrates dramatically accelerate spin relaxation in graphene
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• Emergence of Intra-Particle Entanglement and Time-Varying Violation of Bell's Inequality in Dirac Matter
• Emergence of strain-induced moiré patterns and pseudo-magnetic field confined states in graphene
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• Hydrostatic pressure control of the spin-orbit proximity effect, spin relaxation, and thermoelectricity in a phosphorene-WSe${}_2$ heterostructure
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