Pressure tuning of minibands in MoS2/WSe2 heterostructures revealed by moiré phonons – Nature Nanotechnology

Wu, F., Lovorn, T., Tutuc, E. & MacDonald, A. H. Hubbard model physics in transition metal dichalcogenide moiré bands. Phys. Rev. Lett. 121, 026402 (2018).

Article  CAS  Google Scholar 

Magorrian, S. J. et al. Multifaceted moiré superlattice physics in twisted WSe₂ bilayers. Phys. Rev. B 104, 125440 (2021).

Article  CAS  Google Scholar 

Cao, Y. et al. Unconventional superconductivity in magic-angle graphene superlattices. Nature 556, 43–50 (2018).

Article  CAS  Google Scholar 

Wang, L. et al. Correlated electronic phases in twisted bilayer transition metal dichalcogenides. Nat. Mater. 19, 861–866 (2020).

Article  CAS  Google Scholar 

Sharpe, A. L. et al. Emergent ferromagnetism near three-quarters filling in twisted bilayer graphene. Science 365, 605–608 (2019).

Article  CAS  Google Scholar 

Tang, Y. et al. Simulation of Hubbard model physics in WSe₂/WS₂ moiré superlattices. Nature 579, 353–358 (2020).

Article  CAS  Google Scholar 

Xu, Y. et al. Correlated insulating states at fractional fillings of moiré superlattices. Nature 587, 214–218 (2020).

Article  CAS  Google Scholar 

Yankowitz, M. et al. Tuning superconductivity in twisted bilayer graphene. Science 363, 1059–1064 (2019).

Article  CAS  Google Scholar 

Gao, Y. et al. Band engineering of large-twist-angle graphene/h-BN moiré superlattices with pressure. Phys. Rev. Lett. 125, 226403 (2020).

Article  CAS  Google Scholar 

Zhang, C. et al. Interlayer couplings, moiré patterns, and 2D electronic superlattices in MoS₂/WSe₂ hetero-bilayers. Sci. Adv. 3, e1601459 (2017).

Article  Google Scholar 

Utama, M. et al. Visualization of the flat electronic band in twisted bilayer graphene near the magic angle twist. Nat. Phys. 17, 184–188 (2021).

Article  CAS  Google Scholar 

Righi, A. et al. Graphene moiré patterns observed by Umklapp double-resonance Raman scattering. Phys. Rev. B 84, 241409 (2011).

Article  Google Scholar 

Carozo, V. et al. Raman signature of graphene superlattices. Nano Lett. 11, 4527–4534 (2011).

Article  CAS  Google Scholar 

Jorio, A. & Cançado, L. G. Raman spectroscopy of twisted bilayer graphene. Solid State Commun. 175, 3–12 (2013).

Article  Google Scholar 

Eliel, G. et al. Intralayer and interlayer electron–phonon interactions in twisted graphene heterostructures. Nat. Commun. 9, 1221 (2018).

Article  CAS  Google Scholar 

Lin, M.-L. et al. Moiré phonons in twisted bilayer MoS₂. ACS Nano 12, 8770–8780 (2018).

Article  CAS  Google Scholar 

Parzefall, P. et al. Moiré phonons in twisted MoSe₂–WSe₂ heterobilayers and their correlation with interlayer excitons. 2D Mater. 8, 035030 (2021).

Article  CAS  Google Scholar 

Lin, K.-Q. et al. Large-scale mapping of moiré superlattices by hyperspectral Raman imaging. Adv. Mater. 33, 2008333 (2021).

Article  CAS  Google Scholar 

Enaldiev, V. V., Ferreira, F., Magorrian, S. J. & Fal’ko, V. I. Piezoelectric networks and ferroelectric domains in twistronic superlattices in WS₂/MoS₂ and WSe₂/MoSe₂ bilayers. 2D Mater. 8, 025030 (2021).

Article  CAS  Google Scholar 

Liu, K. et al. Evolution of interlayer coupling in twisted molybdenum disulfide bilayers. Nat. Commun. 5, 4966 (2014).

Article  CAS  Google Scholar 

Tateiwa, N. & Haga, Y. Evaluations of pressure-transmitting media for cryogenic experiments with diamond anvil cell. Rev. Sci. Instrum. 80, 123901 (2009).

Article  Google Scholar 

Feng, Y., Jaramillo, R., Wang, J., Ren, Y. & Rosenbaum, T. Invited article: high-pressure techniques for condensed matter physics at low temperature. Rev. Sci. Instrum. 81, 041301 (2010).

Article  Google Scholar 

Nayak, A. P. et al. Pressure-dependent optical and vibrational properties of monolayer molybdenum disulfide. Nano Lett. 15, 346–353 (2015).

Article  CAS  Google Scholar 

Machon, D. et al. Raman scattering studies of graphene under high pressure. J. Raman Spectrosc. 49, 121–129 (2018).

Article  CAS  Google Scholar 

Alencar, R. S. et al. Atomic-layered MoS₂ on SiO₂ under high pressure: bimodal adhesion and biaxial strain effects. Phys. Rev. Mater. 1, 024002 (2017).

Article  Google Scholar 

Chiu, M.-H. et al. Spectroscopic signatures for interlayer coupling in MoS₂–WSe₂ van der Waals stacking. ACS Nano 8, 9649–9656 (2014).

Article  CAS  Google Scholar 

Kim, J. et al. Anomalous optical excitations from arrays of whirlpooled lattice distortions in moiré superlattices. Nat. Mater. 21, 890–895 (2022).

Article  CAS  Google Scholar 

Gong, C. et al. Band alignment of two-dimensional transition metal dichalcogenides: application in tunnel field effect transistors. Appl. Phys. Lett. 103, 053513 (2013).

Article  Google Scholar 

Kang, J., Tongay, S., Zhou, J., Li, J. & Wu, J. Band offsets and heterostructures of two-dimensional semiconductors. Appl. Phys. Lett. 102, 012111 (2013).

Article  Google Scholar 

Thygesen, K. S. Calculating excitons, plasmons, and quasiparticles in 2D materials and van der Waals heterostructures. 2D Mater. 4, 022004 (2017).

Article  Google Scholar 

Alexeev, E. M. et al. Resonantly hybridized excitons in moiré superlattices in van der waals heterostructures. Nature 567, 81–86 (2019).

Article  CAS  Google Scholar 

Ruiz-Tijerina, D. A. & Fal’ko, V. I. Interlayer hybridization and moiré superlattice minibands for electrons and excitons in heterobilayers of transition-metal dichalcogenides. Phys. Rev. B 99, 125424 (2019).

Article  CAS  Google Scholar 

McDonnell, L. P. et al. Superposition of intra- and inter-layer excitons in twistronic MoSe₂/WSe₂ bilayers probed by resonant Raman scattering. 2D Mater. 8, 035009 (2021).

Article  CAS  Google Scholar 

Ferreira, F., Magorrian, S. J., Enaldiev, V. V., Ruiz-Tijerina, D. A. & Fal’ko, V. I. Band energy landscapes in twisted homobilayers of transition metal dichalcogenides. Appl. Phys. Lett. 118, 241602 (2021).

Article  CAS  Google Scholar 

Selig, M. et al. Excitonic linewidth and coherence lifetime in monolayer transition metal dichalcogenides. Nat. Commun. 7, 13279 (2016).

Article  CAS  Google Scholar 

Enaldiev, V., Ferreira, F., Magorrian, S. & Fal’ko, V. I. Piezoelectric networks and ferroelectric domains in twistronic superlattices in WS₂/MoS₂ and WSe₂/MoSe₂ bilayers. 2D Mater. 8, 025030 (2021).

Article  CAS  Google Scholar 

Carvalho, B. R. et al. Intervalley scattering by acoustic phonons in two-dimensional MoS₂ revealed by double-resonance Raman spectroscopy. Nat. Commun. 8, 14670 (2017).

Article  Google Scholar 

Pimenta Martins, L. G. et al. Electronic band tuning and multivalley Raman scattering in monolayer transition metal dichalcogenides at high pressures. ACS Nano 16, 8064–8075 (2022).

Article  CAS  Google Scholar 

Park, J.-H. et al. Synthesis of high-performance monolayer molybdenum disulfide at low temperature. Small Methods 5, 2000720 (2021).

Article  CAS  Google Scholar 

Arora, A. et al. Excitonic resonances in thin films of WSe₂: from monolayer to bulk material. Nanoscale 7, 10421–10429 (2015).

Article  CAS  Google Scholar 

Vaquero, D. et al. Excitons, trions and Rydberg states in monolayer MoS₂ revealed by low-temperature photocurrent spectroscopy. Commun. Phys. 3, 194 (2020).

Article  CAS  Google Scholar 

Paradisanos, I. et al. Controlling interlayer excitons in MoS₂ layers grown by chemical vapor deposition. Nat. Commun. 11, 2391 (2020).

Article  CAS  Google Scholar 

Wang, J. I.-J. et al. Electronic transport of encapsulated graphene and WSe₂ devices fabricated by pick-up of prepatterned hBN. Nano Lett. 15, 1898–1903 (2015).

Article  CAS  Google Scholar 

Martins, L. G. P. et al. Hard, transparent, sp³-containing 2D phase formed from few-layer graphene under compression. Carbon 173, 744–757 (2021).

Article  Google Scholar 

Karni, O. et al. Infrared interlayer exciton emission in MoS₂/WSe₂ heterostructures. Phys. Rev. Lett. 123, 247402 (2019).

Article  CAS  Google Scholar 

Kozawa, D. et al. Photocarrier relaxation pathway in two-dimensional semiconducting transition metal dichalcogenides. Nat. Commun. 5, 4543 (2014).

Article  CAS  Google Scholar 

Viner, J. J. S. et al. Excited Rydberg states in MoSe₂/WSe₂ heterostructures. 2D Mater. 8, 035047 (2021).

Article  CAS  Google Scholar 

Pisoni, R. et al. Interactions and magnetotransport through spin-valley coupled Landau levels in monolayer MoS₂. Phys. Rev. Lett. 121, 247701 (2018).

Article  CAS  Google Scholar 

Nguyen, P. V. et al. Visualizing electrostatic gating effects in two-dimensional heterostructures. Nature 572, 220–223 (2019).

Article  CAS  Google Scholar 

Gustafsson, M. V. et al. Ambipolar Landau levels and strong band-selective carrier interactions in monolayer WSe₂. Nat. Mater. 17, 411–415 (2018).

Article  Google Scholar 

Hohenberg, P. & Kohn, W. Inhomogeneous electron gas. Phys. Rev. 136, B864 (1964).

Article  Google Scholar 

Kohn, W. & Sham, L. J. Self-consistent equations including exchange and correlation effects. Phys. Rev. 140, A1133–A1138 (1965).

Article  Google Scholar 

Soler, J. M. et al. The SIESTA method for ab initio order-N materials simulation. J. Phys.: Condens. Matter 14, 2745 (2002).

CAS  Google Scholar 

Troullier, N. & Martins, J. L. Efficient pseudopotentials for plane-wave calculations. Phys. Rev. B 43, 1993–2006 (1991).

Article  CAS  Google Scholar 

Kleinman, L. & Bylander, D. Efficacious form for model pseudopotentials. Phys. Rev. Lett. 48, 1425 (1982).

Article  CAS  Google Scholar 

Perdew, J. P., Burke, K. & Ernzerhof, M. Generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3865 (1996).

Article  CAS  Google Scholar 

Moreno, J. & Soler, J. M. Optimal meshes for integrals in real- and reciprocal-space unit cells. Phys. Rev. B 45, 13891–13898 (1992).

Article  CAS  Google Scholar 

Blöchl, P. E. Projector augmented-wave method. Phys. Rev. B 50, 17953–17979 (1994).

Article  Google Scholar 

Kresse, G. & Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. Rev. B 59, 1758–1775 (1999).

Article  CAS  Google Scholar 

Kresse, G. & Furthmüller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B 54, 11169–11186 (1996).

Article  CAS  Google Scholar 

Kresse, G. & Furthmüller, J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. Mater. Sci. 6, 15–50 (1996).

Article  CAS  Google Scholar 

Togo, A. & Tanaka, I. First principles phonon calculations in materials science. Scr. Mater. 108, 1–5 (2015).

Article  CAS  Google Scholar 

Pimenta Martins, L. G. et al. Dataset for pressure-tuning of minibands in MoS₂/WSe₂ heterostructures revealed by moiré phonons. Zenodo https://doi.org/10.5281/zenodo.7872421 (2023).