Théorie Quan-que des Materiaux (TQM) Ins-tut de Minéralogie et de Physique des Milieux Condensés. M. Calandra, F. Mauri, L. M.
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1 + Théorie Quan-que des Materiaux (TQM) Ins-tut de Minéralogie et de Physique des Milieux Condensés + M. Calandra, F. Mauri, L. Paula@o, M. Casula
2 TEAM EXPERIENCE The team has a proven succesful exper-se in electronic structure calcula-on trongest fields of research: Phonons IX, Raman and Infrared spectra (energy, intensity and linewidth) A.C. Ferrari et al., Raman pectrum of Graphene and Graphene Layers, Phys. Rev. Le@. 97, (2006) Piscanec et al., Kohn anomaly and electron- phonon interac;on in graphite, Phys. Rev. Le@. 93, (2004) Electron- phonon interac-on (Transport and superconduc-vity) G. Profeta, M. Calandra and F. Mauri, Phonon- mediated superconduc;vity in graphene by Li deposi;on, Nature Phys. 8, 131 (2012) M. Lazzeri et al., Electron Transport and Hot Phonons in Carbon Nanotubes, PRL 95, (2005) Theore-cal predic-on and interpreta-on of spectroscopic data including Raman, IN, IX, NMR, EPR and core- hole spectroscopy Methodological developments French «home» of the QUANTUM- EPREO code.
3 FLAGHIP GOAL (TQM) 1. Raman (and infrared) characteriza-on of nanolayers First order Raman Double resonant Raman 2. Describe transport proper-es of FET devices (Graphene and transi-on metal dichalcoenides. Role of the external large applied electric field in FET Intrinsic transport (electron- phonon and electron- electron Defect with the substrate (remote phonon coupling) 3. Intrinsic Thermal transport in 2D nanolayers based devices
4 GOAL 1 : AMPLE CHARACTERIZATION BY RAMAN CATTERING Ex.: Raman spectroscopy of Ultralow energy shear and compression modes in few layers Mo 2 Exp. Theory Number of layers Boukicha, Calandra et al. arxiv: PRB sous press. Theory completely ab ini;o, posi-on, intensity, linewidth (phonon- phonon sca@ering) Unusually large anharmonicity of compression modes: impact on thermal transport. Note: Theory + amples IMPMC What about other TMD or mul-layer 2D crystals?
5 GOAL 2: ELECTRIC TRANPORT IN 2D CRYTAL (GRAPHENE AND BEYOND) Tunable transport proper-es = tunable number of carriers. Chemical doping or intercala-on Field- effect doping (FET) K Metallic Gate K doping profile 300 nm Dielectric (ε r ) Material to be doped V g Ex. Mo 2 Radisavljevic, B et al. Nature Nanotech. 6, 147 (2011). Large number of carriers injected. Doping can be non- uniform. Not always possible. Uniform doping Low number of carriers injected (Dielectric breakdown) Maximum surface charge- density cm - 2
6 BREAKTHROUGH (2009): ELECTROCHEMICAL DOPING Ionic liquid based field- effect transistors: The best of both worlds. Ex.: electrochemical doping of few layer thick Mo 2 nanolayer. heet Resistance (Ω) Ye et al. cience 338, 1193 (2012) Maximum surface charge- density achieved cm - 2 (100 -mes larger than in oxydes FETs) Doping as easy as turning a knob! No modeling of electrochemical doping in literature on these substrates!
7 ELECTRIC TRANPORT MODELING OF ELECTROCHEMICAL DOPING tep 1: Role of the electric field on chemistry and physics tep 2: Role of the electrolyte : double layer capacity, chemisorp-on/physisorp-on + + ample TRANPORT AND UPERCONDUCTING PROPERTIE tep 3: Electron- phonon interac-on from first principles Applica-on to electrochemically doped nanolayers tep 4: Electron- defect sca@ering effects on mobility. = H 2 O, PEO, conduc-vity (m) Gate voltage (V) Charge density wave Materials Topological Insulators Temperature(K) Doping frac-on uperconductors conduc-vity (m) Materials for nanoelectronics
8 INTRINIC ELECTRIC TRANPORT (INTERMEDIATE TO HIGH T) electron- phonon rates from density func-onal theory + GW Mobility/conduc-vity/resis-vity from Boltzmann equa-on Example: The intrinsic resis-vity of graphene (FET doped) Previous works: DFT resis-vity more then 10 smaller then experiments WRONG DFT+GW excellent agreement with Experiments GW correc-on (30%) Collabora-on with EPFL Lausanne (N. Marzari, A. Kis) Park et al., In prepara-on What about dichalcogenides?
9 Thermal Transport Anharmonic phonon- phonon rates from firs principles Thermal conduc-vity from Boltzmann equa-on Ex. thermal conduc-vity of isotopically enriched diamond (Graphene, Mo 2 under way) Fugallo et al. arxiv: The method works, what about its applica-on to 2D crystals?
10 ORIGINALITY AND IMPACT OF OUR APPROACH TEAM Leading team in electronic structure calcula-on, par-cularly focused on graphene and understanding proper-es of low dimensional nanostructures (2D crystals). ORIGINALITY OF THE APPROACH We treat electron- phonon, phonon- phonon and electron- electron interac-ons on equal foo-ng without any empirical parameters (DFT, QMC, GW). pectroscopic proper-es from first principles (IX, IN, Raman, Infrared, NMR, EPR, core- hole spectroscopy). Calcula-on of transport proper-es in field- effect configura-on. IMPACT IN DIFFERENT FIELD OF KNOWLEDGE urface physics, Nanoelectronics, olid state physics, uperconduc-vity, Electrochemistry.
11 GOAL: LOW T TRANPORT AT HIGH DOPING - UPERCONDUCTIVITY Electrolyte ions can dope the surface (Electrochemically induced reconstruc-ons) Ex.: Li on top of graphene Li character Fermi level Adatom states at the Fermi level! Par-al charge transfer! G. Profeta, M. Calandra et al., Nature Physics (2012) uperconduc-vity induced by adsorbed atoms? What happens in electrochemically doped TMD?
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