Theoretical and Computational Nanoscience

Group leader: Stephan Roche

Website

Publications

  • Acetylene-Mediated Electron Transport in Nanostructured Graphene and Hexagonal Boron Nitride

    Alcón I., Papior N., Calogero G., Viñes F., Gamallo P., Brandbyge M. Journal of Physical Chemistry Letters; 12 (45): 11220 - 11227. 2021. 10.1021/acs.jpclett.1c03166. IF: 6.475

    The discovery of graphene has catalyzed the search for other 2D carbon allotropes, such as graphynes, graphdiynes, and 2D π-conjugated polymers, which have been theoretically predicted or experimentally synthesized during the past decade. These materials exhibit a conductive nature bound to their π-conjugated sp2 electronic system. Some cases include sp-hybridized moieties in their nanostructure, such as acetylenes in graphynes; however, these act merely as electronic couplers between the conducting π-orbitals of sp2 centers. Herein, via first-principles calculations and quantum transport simulations, we demonstrate the existence of an acetylene-meditated transport mechanism entirely hosted by sp-hybridized orbitals. For that we propose a series of nanostructured 2D materials featuring linear arrangements of closely packed acetylene units which function as sp-nanowires. Because of the very distinct nature of this unique transport mechanism, it appears to be highly complementary with π-conjugation, thus potentially becoming a key tool for future carbon nanoelectronics. © 2021 American Chemical Society.

  • Advanced Data Encryption ​using 2D Materials

    Wen C., Li X., Zanotti T., Puglisi F.M., Shi Y., Saiz F., Antidormi A., Roche S., Zheng W., Liang X., Hu J., Duhm S., Roldan J.B., Wu T., Chen V., Pop E., Garrido B., Zhu K., Hui F., Lanza M. Advanced Materials; 33 (27, 2100185) 2021. 10.1002/adma.202100185. IF: 30.849

    Advanced data encryption requires the use of true random number generators (TRNGs) to produce unpredictable sequences of bits. TRNG circuits with high degree of randomness and low power consumption may be fabricated by using the random telegraph noise (RTN) current signals produced by polarized metal/insulator/metal (MIM) devices as entropy source. However, the RTN signals produced by MIM devices made of traditional insulators, i.e., transition metal oxides like HfO2 and Al2O3, are not stable enough due to the formation and lateral expansion of defect clusters, resulting in undesired current fluctuations and the disappearance of the RTN effect. Here, the fabrication of highly stable TRNG circuits with low power consumption, high degree of randomness (even for a long string of 224 − 1 bits), and high throughput of 1 Mbit s−1 by using MIM devices made of multilayer hexagonal boron nitride (h-BN) is shown. Their application is also demonstrated to produce one-time passwords, which is ideal for the internet-of-everything. The superior stability of the h-BN-based TRNG is related to the presence of few-atoms-wide defects embedded within the layered and crystalline structure of the h-BN stack, which produces a confinement effect that avoids their lateral expansion and results in stable operation. © 2021 Wiley-VCH GmbH.

  • All-carbon approach to inducing electrical and optical anisotropy in graphene

    Antidormi A., Cummings A.W. AIP Advances; 11 (11, 115007) 2021. 10.1063/5.0062521. IF: 1.548

    Owing to its array of unique properties, graphene is a promising material for a wide variety of applications. Being two-dimensional, the properties of graphene are also easily tuned via proximity to other materials. In this work, we investigate the possibility of inducing electrical and optical anisotropy in graphene by interfacing it with other anisotropic carbon systems, including nanoporous graphene and arrays of graphene nanoribbons. We find that such materials do indeed induce such anisotropy in graphene while also preserving the unique properties offered by graphene's Dirac band structure, namely, its superior charge transport and long-wavelength optical absorption. The optical anisotropy makes such heterostructures interesting for their use in applications related to long-wavelength polarimetry, while the electrical anisotropy may be valuable for enhancing the performance of graphene photothermoelectric detectors. © 2021 Author(s).

  • Chiral anomaly trapped in Weyl metals: Nonequilibrium valley polarization at zero magnetic field

    Perez-Piskunow P.M., Bovenzi N., Akhmerov A.R., Breitkreiz M. SciPost Physics; 11 (2, 046) 2021. 10.21468/SCIPOSTPHYS.11.2.046. IF: 6.093

    In Weyl semimetals, the application of parallel electric and magnetic fields leads to valley polarization-an occupation disbalance of valleys of opposite chirality-a direct consequence of the chiral anomaly. In this work, we present numerical tools to explore such nonequilibrium effects in spatially confined three-dimensional systems with a variable disorder potential, giving exact solutions to leading order in the disorder potential and the applied electric field. Application to a Weyl-metal slab shows that valley polarization also occurs without an external magnetic field as an effect of chiral anomaly “trapping”: Spatial confinement produces chiral bulk states, which enable the valley polarization in a similar way as the chiral states induced by a magnetic field. Despite its finite-size origin, the valley polarization can persist up to macroscopic length scales if the disorder potential is sufficiently long ranged, so that direct inter-valley scattering is suppressed and the relaxation then goes via the Fermi-arc surface states. Copyright © Perez Piskunow et al.

  • Control of spin-charge conversion in van der Waals heterostructures

    Galceran R., Tian B., Li J., Bonell F., Jamet M., Vergnaud C., Marty A., García J.H., Sierra J.F., Costache M.V., Roche S., Valenzuela S.O., Manchon A., Zhang X., Schwingenschlögl U. APL Materials; 9 (10, 100901) 2021. 10.1063/5.0054865. IF: 5.096

    The interconversion between spin and charge degrees of freedom offers incredible potential for spintronic devices, opening routes for spin injection, detection, and manipulation alternative to the use of ferromagnets. The understanding and control of such interconversion mechanisms, which rely on spin-orbit coupling, is therefore an exciting prospect. The emergence of van der Waals materials possessing large spin-orbit coupling (such as transition metal dichalcogenides or topological insulators) and/or recently discovered van der Waals layered ferromagnets further extends the possibility of spin-to-charge interconversion to ultrathin spintronic devices. Additionally, they offer abundant room for progress in discovering and analyzing novel spin-charge interconversion phenomena. Modifying the properties of van der Waals materials through proximity effects is an added degree of tunability also under exploration. This Perspective discusses the recent advances toward spin-to-charge interconversion in van der Waals materials. It highlights scientific developments which include techniques for large-scale growth, device physics, and theoretical aspects. © 2021 Author(s).

  • Disentangling Orbital and Valley Hall Effects in Bilayers of Transition Metal Dichalcogenides

    Cysne T.P., Costa M., Canonico L.M., Nardelli M.B., Muniz R.B., Rappoport T.G. Physical Review Letters; 126 (5, 056601) 2021. 10.1103/PhysRevLett.126.056601. IF: 9.161

    It has been recently shown that monolayers of transition metal dichalcogenides (TMDs) in the 2H structural phase exhibit relatively large orbital Hall conductivity plateaus within their energy band gaps, where their spin Hall conductivities vanish [Canonico et al., Phys. Rev. B 101, 161409 (2020)PRBMDO2469-995010.1103/PhysRevB.101.161409; Bhowal and Satpathy, Phys. Rev. B 102, 035409 (2020)PRBMDO2469-995010.1103/PhysRevB.102.035409]. However, since the valley Hall effect (VHE) in these systems also generates a transverse flow of orbital angular momentum, it becomes experimentally challenging to distinguish between the two effects in these materials. The VHE requires inversion symmetry breaking to occur, which takes place in the TMD monolayers but not in the bilayers. We show that a bilayer of 2H-MoS2 is an orbital Hall insulator that exhibits a sizeable orbital Hall effect in the absence of both spin and valley Hall effects. This phase can be characterized by an orbital Chern number that assumes the value CL=2 for the 2H-MoS2 bilayer and CL=1 for the monolayer, confirming the topological nature of these orbital-Hall insulator systems. Our results are based on density functional theory and low-energy effective model calculations and strongly suggest that bilayers of TMDs are highly suitable platforms for direct observation of the orbital Hall insulating phase in two-dimensional materials. Implications of our findings for attempts to observe the VHE in TMD bilayers are also discussed. © 2021 American Physical Society.

  • Exploring billion-atom-scale quantum materials using linear scaling quantum transport

    Garcia J.H. Nature Reviews Physics; 3 (6): 388. 2021. 10.1038/s42254-021-00318-1. IF: 31.068

    [No abstract available]

  • Graphene on two-dimensional hexagonal BN, AlN, and GaN: Electronic, spin-orbit, and spin relaxation properties

    Zollner K., Cummings A.W., Roche S., Fabian J. Physical Review B; 103 (7, 075129) 2021. 10.1103/PhysRevB.103.075129. IF: 4.036

    We investigate the electronic band structure of graphene on a series of two-dimensional hexagonal nitride insulators hXN, X=B, Al, and Ga, with first-principles calculations. A symmetry-based model Hamiltonian is employed to extract orbital parameters and spin-orbit coupling (SOC) from the low-energy Dirac bands of the proximitized graphene. While commensurate hBN induces a staggered potential of about 10 meV into the Dirac band structure, less lattice-matched hAlN and hGaN disrupt the Dirac point much less, giving a staggered gap below 100 μeV. Proximitized intrinsic SOC surprisingly does not increase much above the pristine graphene value of 12 μeV; it stays in the window of 1-16 μeV, depending strongly on stacking. However, Rashba SOC increases sharply when increasing the atomic number of the boron group, with calculated maximal values of 8, 15, and 65 μeV for B-, Al-, and Ga-based nitrides, respectively. The individual Rashba couplings also depend strongly on stacking, vanishing in symmetrically sandwiched structures, and can be tuned by a transverse electric field. The extracted spin-orbit parameters were used as input for spin transport simulations based on Chebyshev expansion of the time-evolution of the spin expectation values, yielding interesting predictions for the electron spin relaxation. Spin lifetime magnitudes and anisotropies depend strongly on the specific (hXN)/graphene/hXN system, and they can be efficiently tuned by an applied external electric field as well as the carrier density in the graphene layer. A particularly interesting case for experiments is graphene/hGaN, in which the giant Rashba coupling is predicted to induce spin lifetimes of 1-10 ns, short enough to dominate over other mechanisms, and lead to the same spin relaxation anisotropy as that observed in conventional semiconductor heterostructures: 50%, meaning that out-of-plane spins relax twice as fast as in-plane spins. © 2021 American Physical Society.

  • Hinge Spin Polarization in Magnetic Topological Insulators Revealed by Resistance Switch

    Perez-Piskunow P.M., Roche S. Physical Review Letters; 126 (16, 167701) 2021. 10.1103/PhysRevLett.126.167701. IF: 9.161

    We report on the possibility of detecting hinge spin polarization in magnetic topological insulators by resistance measurements. By implementing a three-dimensional model of magnetic topological insulators into a multiterminal device with ferromagnetic contacts near the top surface, local spin features of the chiral edge modes are unveiled. We find local spin polarization at the hinges that inverts the sign between the top and bottom surfaces. At the opposite edge, the topological state with inverted spin polarization propagates in the reverse direction. A large resistance switch between forward and backward propagating states is obtained, driven by the matching between the spin polarized hinges and the ferromagnetic contacts. This feature is general to the ferromagnetic, antiferromagnetic, and canted antiferromagnetic phases, and enables the design of spin-sensitive devices, with the possibility of reversing the hinge spin polarization of the currents. © 2021 American Physical Society.

  • Janus monolayers of magnetic transition metal dichalcogenides as an all-in-one platform for spin-orbit torque

    Smaili I., Laref S., Garcia J.H., Schwingenschlögl U., Roche S., Manchon A. Physical Review B; 104 (10, 104415) 2021. 10.1103/PhysRevB.104.104415. IF: 4.036

    We theoretically predict that vanadium-based Janus dichalcogenide monolayers constitute an ideal platform for spin-orbit torque memories. Using first-principles calculations, we demonstrate that magnetic exchange and magnetic anisotropy energies are higher for heavier chalcogen atoms, while the broken inversion symmetry in the Janus form leads to the emergence of Rashba-like spin-orbit coupling. The spin-orbit torque efficiency is evaluated using optimized quantum transport methodology and found to be comparable to heavy nonmagnetic metals. The coexistence of magnetism and spin-orbit coupling in such materials with tunable Fermi-level opens new possibilities for monitoring magnetization dynamics in the perspective of nonvolatile magnetic random access memories. ©2021 American Physical Society.

  • Linear scaling quantum transport methodologies

    Fan Z., Garcia J.H., Cummings A.W., Barrios-Vargas J.E., Panhans M., Harju A., Ortmann F., Roche S. Physics Reports; 903: 1 - 69. 2021. 10.1016/j.physrep.2020.12.001. IF: 25.600

    In recent years, predictive computational modeling has become a cornerstone for the study of fundamental electronic, optical, and thermal properties in complex forms of condensed matter, including Dirac and topological materials. The simulation of quantum transport in realistic models calls for the development of linear scaling, or order-N, numerical methods, which then become enabling tools for guiding experimental research and for supporting the interpretation of measurements. In this review, we describe and compare different order-N computational methods that have been developed during the past twenty years, and which have been used extensively to explore quantum transport phenomena in disordered media. We place particular focus on the zero-frequency electrical conductivities derived within the Kubo–Greenwood​ and Kubo–Streda formalisms, and illustrate the capabilities of these methods to tackle the quasi-ballistic, diffusive, and localization regimes of quantum transport in the noninteracting limit. The fundamental issue of computational cost versus accuracy of various proposed numerical schemes is addressed in depth. We then illustrate the usefulness of these methods with various examples of transport in disordered materials, such as polycrystalline and defected graphene models, 3D metals and Dirac semimetals, carbon nanotubes, and organic semiconductors. Finally, we extend the review to the study of spin dynamics and topological transport, for which efficient approaches for calculating charge, spin, and valley Hall conductivities are described. © 2020 The Author(s)

  • Low-symmetry topological materials for large charge-to-spin interconversion: The case of transition metal dichalcogenide monolayers

    Vila M., Hsu C.-H., Garcia J.H., Benítez L.A., Waintal X., Valenzuela S.O., Pereira V.M., Roche S. Physical Review Research; 3 (4, 043230) 2021. 10.1103/PhysRevResearch.3.043230. IF: 0.000

    The spin polarization induced by the spin Hall effect (SHE) in thin films typically points out of the plane. This is rooted on the specific symmetries of traditionally studied systems, not in a fundamental constraint. Recently, experiments on few-layer MoTe2 and WTe2 showed that the reduced symmetry of these strong spin-orbit coupling materials enables a new form of canted spin Hall effect, characterized by concurrent in-plane and out-of-plane spin polarizations. Here, through quantum transport calculations on realistic device geometries, including disorder, we predict a very large gate-tunable SHE figure of merit λsθxy≈1-50 nm in MoTe2 and WTe2 monolayers that significantly exceeds values of conventional SHE materials. This stems from a concurrent long spin diffusion length (λs) and charge-to-spin interconversion efficiency as large as θxy≈80%, originating from momentum-invariant (persistent) spin textures together with large spin Berry curvature along the Fermi contour, respectively. Generalization to other materials and specific guidelines for unambiguous experimental confirmation are proposed, paving the way toward exploiting such phenomena in spintronic devices. These findings vividly emphasize how crystal symmetry and electronic topology can govern the intrinsic SHE and spin relaxation, and how they may be exploited to broaden the range and efficiency of spintronic materials and functionalities. © 2021 authors. Published by the American Physical Society.

  • Observation of giant and tunable thermal diffusivity of a Dirac fluid at room temperature

    Block A., Principi A., Hesp N.C.H., Cummings A.W., Liebel M., Watanabe K., Taniguchi T., Roche S., Koppens F.H.L., van Hulst N.F., Tielrooij K.-J. Nature Nanotechnology; 16 (11): 1195 - 1200. 2021. 10.1038/s41565-021-00957-6. IF: 39.213

    Conducting materials typically exhibit either diffusive or ballistic charge transport. When electron–electron interactions dominate, a hydrodynamic regime with viscous charge flow emerges1–13. More stringent conditions eventually yield a quantum-critical Dirac-fluid regime, where electronic heat can flow more efficiently than charge14–22. However, observing and controlling the flow of electronic heat in the hydrodynamic regime at room temperature has so far remained elusive. Here we observe heat transport in graphene in the diffusive and hydrodynamic regimes, and report a controllable transition to the Dirac-fluid regime at room temperature, using carrier temperature and carrier density as control knobs. We introduce the technique of spatiotemporal thermoelectric microscopy with femtosecond temporal and nanometre spatial resolution, which allows for tracking electronic heat spreading. In the diffusive regime, we find a thermal diffusivity of roughly 2,000 cm2 s−1, consistent with charge transport. Moreover, within the hydrodynamic time window before momentum relaxation, we observe heat spreading corresponding to a giant diffusivity up to 70,000 cm2 s−1, indicative of a Dirac fluid. Our results offer the possibility of further exploration of these interesting physical phenomena and their potential applications in nanoscale thermal management. © 2021, The Author(s).

  • Optimizing the Photothermoelectric Effect in Graphene

    Antidormi A., Cummings A.W. Physical Review Applied; 15 (5, 054049) 2021. 10.1103/PhysRevApplied.15.054049. IF: 4.985

    Among its many uses, graphene shows significant promise for optical and optoelectronic applications. In particular, devices based on the photothermoelectric effect (PTE) in graphene can offer a strong and fast photoresponse with a high signal-to-noise ratio while consuming minimal power. In this work, we discuss how to optimize the performance of graphene PTE photodetectors by tuning the light confinement, device geometry, and material quality. This study should prove useful for the design of devices using the PTE in graphene, with applications including optical sensing, data communications, multigas sensing, and others. © 2021 American Physical Society.

  • Reply to: On the measured dielectric constant of amorphous boron nitride

    Hong S., Lee M.-H., Kim S.W., Lee C.-S., Ma K.Y., Kim G., Yoon S.I., Antidormi A., Roche S., Shin H.-J., Chhowalla M., Shin H.S. Nature; 590 (7844): E8 - E10. 2021. 10.1038/s41586-020-03163-x. IF: 49.962

  • Room-temperature tunnel magnetoresistance across biomolecular tunnel junctions based on ferritin

    Karuppannan S.K., Pasula R.R., Herng T.S., Ding J., Chi X., Barco E.D., Roche S., Yu X., Yakovlev N., Lim S., Nijhuis C.A. JPhys Materials; 4 (3, 035003) 2021. 10.1088/2515-7639/abfa79. IF: 0.000

    We report exceptionally large tunnel magnetoresistance (TMR) for biomolecular tunnel junctions based on ferritins immobilized between Ni and EGaIn electrodes. Ferritin stores iron in the form of ferrihydrite nanoparticles (NPs) and fulfills the following roles: (a) it dictates the tunnel barrier, (b) it magnetically decouples the NPs from the ferromagnetic (FM) electrode, (c) it stabilizes the NPs, and (d) it acts as a spin filter reducing the complexity of the tunnel junctions since only one FM electrode is required. The mechanism of charge transport is long-range tunneling which results in TMR of 60 ± 10% at 200 K and 25 ± 5% at room temperature. We propose a magnon-assisted transmission to explain the substantially larger TMR switching fields (up to 1 Tesla) than the characteristic coercive fields (a few Gauss) of ferritin ferrihydrite particles at T < 20 K. These results highlight the genuine potential of biomolecular tunnel junctions in designing functional nanoscale spintronic devices. © 2021 The Author(s). Published by IOP Publishing Ltd.

  • Strong Suppression of Thermal Conductivity in the Presence of Long Terminal Alkyl Chains in Low-Disorder Molecular Semiconductors

    Selezneva E., Vercouter A., Schweicher G., Lemaur V., Broch K., Antidormi A., Takimiya K., Coropceanu V., Brédas J.-L., Melis C., Cornil J., Sirringhaus H. Advanced Materials; 33 (37, 2008708) 2021. 10.1002/adma.202008708. IF: 30.849

    While the charge transport properties of organic semiconductors have been extensively studied over the recent years, the field of organics-based thermoelectrics is still limited by a lack of experimental data on thermal transport and of understanding of the associated structure–property relationships. To fill this gap, a comprehensive experimental and theoretical investigation of the lattice thermal conductivity in polycrystalline thin films of dinaphtho[2,3-b:2′,3′-f]thieno[3,2-b]thiophene (Cn-DNTT-Cn with n = 0, 8) semiconductors is reported. Strikingly, thermal conductivity appears to be much more isotropic than charge transport, which is confined to the 2D molecular layers. A direct comparison between experimental measurements (3ω–Völklein method) and theoretical estimations (approach-to-equilibrium molecular dynamics (AEMD) method) indicates that the in-plane thermal conductivity is strongly reduced in the presence of the long terminal alkyl chains. This evolution can be rationalized by the strong localization of the intermolecular vibrational modes in C8-DNTT-C8 in comparison to unsubstituted DNTT cores, as evidenced by a vibrational mode analysis. Combined with the enhanced charge transport properties of alkylated DNTT systems, this opens the possibility to decouple electron and phonon transport in these materials, which provides great potential for enhancing the thermoelectric figure of merit ZT. © 2021 The Authors. Advanced Materials published by Wiley-VCH GmbH

  • Thermal conductivity of benzothieno-benzothiophene derivatives at the nanoscale

    Gueye M.N., Vercouter A., Jouclas R., Guérin D., Lemaur V., Schweicher G., Lenfant S., Antidormi A., Geerts Y., Melis C., Cornil J., Vuillaume D. Nanoscale; 13 (6): 3800 - 3807. 2021. 10.1039/d0nr08619c. IF: 7.790

    We study by scanning thermal microscopy the nanoscale thermal conductance of films (40-400 nm thick) of [1]benzothieno[3,2-b][1]benzothiophene (BTBT) and 2,7-dioctyl[1]benzothieno[3,2-b][1]benzothiophene (C8-BTBT-C8). We demonstrate that the out-of-plane thermal conductivity is significant along the interlayer direction, larger for BTBT (0.63 ± 0.12 W m-1 K-1) compared to C8-BTBT-C8 (0.25 ± 0.13 W m-1 K-1). These results are supported by molecular dynamics calculations (approach to equilibrium molecular dynamics method) performed on the corresponding molecular crystals. The calculations point to significant thermal conductivity (3D-like) values along the 3 crystalline directions, with anisotropy factors between the crystalline directions below 1.8 for BTBT and below 2.8 for C8-BTBT-C8, in deep contrast with the charge transport properties featuring a two-dimensional character for these materials. In agreement with the experiments, the calculations yield larger values in BTBT compared to C8-BTBT-C8 (0.6-1.3 W m-1 K-1versus 0.3-0.7 W m-1 K-1, respectively). The weak thickness dependence of the nanoscale thermal resistance is in agreement with a simple analytical model. This journal is © The Royal Society of Chemistry.

  • Thermal transport in amorphous graphene with varying structural quality

    Antidormi A., Colombo L., Roche S. 2D Materials; 8 (1, 015028) 2021. 10.1088/2053-1583/abc7f8. IF: 7.103

    The synthesis of wafer-scale two-dimensional amorphous carbon monolayers has been recently demonstrated. This material presents useful properties when integrated as coating of metals, semiconductors or magnetic materials, such as enabling efficient atomic layer deposition and hence fostering the development of ultracompact technologies. Here we propose a characterization of how the structural degree of amorphousness of such carbon membranes could be controlled by the crystal growth temperature. We also identify how energy is dissipated in this material by a systematic analysis of emerging vibrational modes whose localization increases with the loss of spatial symmetries, resulting in a tunable thermal conductivity varying by more than two orders of magnitude. Our simulations provide some recipe to design most suitable 'amorphous graphene' based on the target applications such as ultrathin heat spreaders, energy harvesters or insulating thermal barriers. © 2020 IOP Publishing Ltd.

  • Valley Hall effect and nonlocal resistance in locally gapped graphene

    Aktor T., Garcia J.H., Roche S., Jauho A.-P., Power S.R. Physical Review B; 103 (11, 115406) 2021. 10.1103/PhysRevB.103.115406. IF: 4.036

    We report on the emergence of bulk, valley-polarized currents in graphene-based devices, driven by spatially varying regions of broken sublattice symmetry, and revealed by nonlocal resistance (RNL) fingerprints. By using a combination of quantum transport formalisms, giving access to bulk properties as well as multiterminal device responses, the presence of a nonuniform local band gap is shown to give rise to valley-dependent scattering and a finite Fermi-surface contribution to the valley Hall conductivity, related to characteristics of RNL. These features are robust against disorder and provide a plausible interpretation of controversial experiments in graphene/hexagonal boron nitride superlattices. Our findings suggest both an alternative mechanism for the generation of valley Hall effect in graphene and a route towards valley-dependent electron optics, by materials and device engineering. © 2021 American Physical Society.

  • Valley-polarized quantum anomalous Hall phase in bilayer graphene with layer-dependent proximity effects

    Vila M., Garcia J.H., Roche S. Physical Review B; 104 (16, A84) 2021. 10.1103/PhysRevB.104.L161113. IF: 4.036

    Realizations of some topological phases in two-dimensional systems rely on the challenge of jointly incorporating spin-orbit and magnetic exchange interactions. Here, we predict the formation and control of a fully valley-polarized quantum anomalous Hall effect in bilayer graphene, by separately imprinting spin-orbit and magnetic proximity effects in different layers. This results in varying spin splittings for the conduction and valence bands, which gives rise to a topological gap at a single Dirac cone. The topological phase can be controlled by a gate voltage and switched between valleys by reversing the sign of the exchange interaction. By performing quantum transport calculations in disordered systems, the chirality and resilience of the valley-polarized edge state are demonstrated. Our findings provide a promising route to engineer a topological phase that could enable low-power electronic devices and valleytronic applications as well as putting forward layer-dependent proximity effects in bilayer graphene as a way to create versatile topological states of matter. © 2021 American Physical Society.

  • Van der Waals heterostructures for spintronics and opto-spintronics

    Sierra J.F., Fabian J., Kawakami R.K., Roche S., Valenzuela S.O. Nature Nanotechnology; 16 (8): 856 - 868. 2021. 10.1038/s41565-021-00936-x. IF: 39.213

    The large variety of 2D materials and their co-integration in van der Waals heterostructures enable innovative device engineering. In addition, their atomically thin nature promotes the design of artificial materials by proximity effects that originate from short-range interactions. Such a designer approach is particularly compelling for spintronics, which typically harnesses functionalities from thin layers of magnetic and non-magnetic materials and the interfaces between them. Here we provide an overview of recent progress in 2D spintronics and opto-spintronics using van der Waals heterostructures. After an introduction to the forefront of spin transport research, we highlight the unique spin-related phenomena arising from spin–orbit and magnetic proximity effects. We further describe the ability to create multifunctional hybrid heterostructures based on van der Waals materials, combining spin, valley and excitonic degrees of freedom. We end with an outlook on perspectives and challenges for the design and production of ultracompact all-2D spin devices and their potential applications in conventional and quantum technologies. © 2021, Springer Nature Limited.