36 results found
Román Castellanos L, Hess O, Lischner J, 2019, Single plasmon hot carrier generation in metallic nanoparticles, Communications Physics, Vol: 2
Lischner J, 2019, Multiscale modelling of charged impurities in two-dimensional materials, Computational Materials Science, Vol: 160, Pages: 368-373, ISSN: 0927-0256
© 2019 Elsevier B.V. Charged impurities influence functional properties of two-dimensional materials and a detailed theoretical understanding of charged defects is required to enable a rational design of defect-engineered nanomaterials for applications in ultrathin devices. To achieve this goal, we have developed multiscale approaches that combine atomistic first-principles theories, such as density-functional theory, with coarse-grained continuum models, such as effective mass models. This allows us to model large supercells which are required to accurately describe the slow decay of the screened defect potential and the defect-induced changes in the electronic properties of the two-dimensional host material. I will describe the results of our multiscale calculations for charged defects in doped graphene and in transition-metal dichalcogenide monolayers which have revealed novel mechanisms for controlling and tuning the electronic structure of two-dimensional materials.
Regoutz A, Ganose AM, Blumenthal L, et al., 2019, Insights into the electronic structure of OsO2 using soft and hard x-ray photoelectron spectroscopy in combination with density functional theory, PHYSICAL REVIEW MATERIALS, Vol: 3, ISSN: 2475-9953
Kennes DM, Lischner J, Karrasch C, 2018, Strong correlations and d+ id superconductivity in twisted bilayer graphene, Physical Review B, Vol: 98, ISSN: 2469-9950
© 2018 American Physical Society. We compute the phase diagram of twisted bilayer graphene near the magic angle where the occurrence of flat bands enhances the effects of electron-electron interactions and thus unleashes strongly correlated phenomena. Most importantly, we find a crossover between d+id superconductivity and antiferromagnetic insulating behavior near half filling of the lowest electron band when the temperature is increased. This is consistent with recent experiments. Our results are obtained using unbiased many-body renormalization group techniques combined with a mean-field analysis of the effective couplings. We provide a qualitative understanding by considering the competition between Fermi-surface nesting and van Hove singularities.
Kahk JM, Lischner J, 2018, Core electron binding energies of adsorbates on Cu(111) from first-principles calculations., Phys Chem Chem Phys, Vol: 20, Pages: 30403-30411
Core-level X-ray Photoelectron Spectroscopy (XPS) is often used to study the surfaces of heterogeneous copper-based catalysts, but the interpretation of measured spectra, in particular the assignment of peaks to adsorbed species, can be extremely challenging. In this study we present a computational scheme which combines the use of slab models of the surface for geometry optimization with cluster models for core electron binding energy calculation. We demonstrate that by following this modelling strategy first principles calculations can be used to guide the analysis of experimental core level spectra of complex surfaces relevant to heterogeneous catalysis. The all-electron ΔSCF method is used for the binding energy calculations. Specifically, we calculate core-level binding energy shifts for a series of adsorbates on Cu(111) and show that the resulting C1s and O1s binding energy shifts for adsorbed CO, CO2, C2H4, HCOO, CH3O, H2O, OH, and a surface oxide on Cu(111) are in good overall agreement with the experimental literature.
Wong D, Wang Y, Jin W, et al., 2018, Microscopy of hydrogen and hydrogen-vacancy defect structures on graphene devices, PHYSICAL REVIEW B, Vol: 98, ISSN: 2469-9950
Aghajanian M, Mostofi AA, Lischner J, 2018, Tuning electronic properties of transition-metal dichalcogenides via defect charge, SCIENTIFIC REPORTS, Vol: 8, ISSN: 2045-2322
Zhang J, Hong H, Zhang J, et al., 2018, New Pathway for Hot Electron Relaxation in Two-Dimensional Heterostructures, NANO LETTERS, Vol: 18, Pages: 6057-6063, ISSN: 1530-6984
Santos FJD, Bahamon DA, Muniz RB, et al., 2018, Impact of complex adatom-induced interactions on quantum spin Hall phases, Physical Review B, Vol: 98, ISSN: 2469-9950
© 2018 American Physical Society. Adsorbate engineering offers a seemingly simple approach to tailor spin-orbit interactions in atomically thin materials and thus to unlock the much sought-after topological insulating phases in two dimensions. However, the observation of an Anderson topological transition induced by heavy adatoms has proved extremely challenging despite substantial experimental efforts. Here, we present a multiscale approach combining advanced first-principles methods and accurate single-electron descriptions of adatom-host interactions using graphene as a prototypical system. Our study reveals a surprisingly complex structure in the interactions mediated by random adatoms, including hitherto neglected hopping processes leading to strong valley mixing. We argue that the unexpected intervalley scattering strongly impacts the ground state at low adatom coverage, which would provide a compelling explanation for the absence of a topological gap in recent experimental reports on graphene. Our conjecture is confirmed by real-space Chern number calculations and large-scale quantum transport simulations in disordered samples. This resolves an important controversy and suggests that a detectable topological gap can be achieved by increasing the spatial range of the induced spin-orbit interactions on graphene, e.g., using nanoparticles.
Ranno L, Dal Forno S, Lischner J, 2018, Computational design of bimetallic core-shell nanoparticles for hot-carrier photocatalysis, NPJ COMPUTATIONAL MATERIALS, Vol: 4, ISSN: 2057-3960
Dal Forno S, Ranno L, Lischner J, 2018, Material, Size, and Environment Dependence of Plasmon-Induced Hot Carriers in Metallic Nanoparticles, JOURNAL OF PHYSICAL CHEMISTRY C, Vol: 122, Pages: 8517-8527, ISSN: 1932-7447
Zhang J, Zhang J, Zhou L, et al., 2018, Universal Scaling of Intrinsic Resistivity in Two-Dimensional Metallic Borophene, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, Vol: 57, Pages: 4585-4589, ISSN: 1433-7851
Corsetti F, Mostofi AA, Lischner J, 2017, First-principles multiscale modelling of charged adsorbates on doped graphene, 2D MATERIALS, Vol: 4, ISSN: 2053-1583
Wong D, Corsetti F, Wang Y, et al., 2017, Spatially resolving density-dependent screening around a single charged atom in graphene, PHYSICAL REVIEW B, Vol: 95, ISSN: 2469-9950
Song W, Lischner J, Rocha VG, et al., 2017, Tuning the Double Layer of Graphene Oxide through Phosphorus Doping for Enhanced Supercapacitance, ACS ENERGY LETTERS, Vol: 2, Pages: 1144-1149, ISSN: 2380-8195
Adabi M, Lischner J, Hanham SM, et al., 2017, Microwave Study of Field-Effect Devices Based on Graphene/Aluminum Nitride/Graphene Structures, SCIENTIFIC REPORTS, Vol: 7, ISSN: 2045-2322
Blumenthal L, Kahk JM, Sundararaman R, et al., 2017, Energy level alignment at semiconductor-water interfaces from atomistic and continuum solvation models, RSC ADVANCES, Vol: 7, Pages: 43660-43670, ISSN: 2046-2069
Wickenburg S, Lu J, Lischner J, et al., 2016, Tuning charge and correlation effects for a single molecule on a graphene device, NATURE COMMUNICATIONS, Vol: 7, ISSN: 2041-1723
Vigil-Fowler D, Louie SG, Lischner J, 2016, Dispersion and line shape of plasmon satellites in one, two, and three dimensions, PHYSICAL REVIEW B, Vol: 93, ISSN: 2469-9950
McClain J, Lischner J, Watson T, et al., 2016, Spectral functions of the uniform electron gas via coupled-cluster theory and comparison to the GW and related approximations, PHYSICAL REVIEW B, Vol: 93, ISSN: 2469-9950
Lischner J, Nemsak S, Conti G, et al., 2016, Accurate determination of the valence band edge in hard x-ray photoemission spectra using GW theory, JOURNAL OF APPLIED PHYSICS, Vol: 119, ISSN: 0021-8979
van Setten MJ, Caruso F, Sharifzadeh S, et al., 2015, GW100: Benchmarking G(0)W(0) for Molecular Systems, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, Vol: 11, Pages: 5665-5687, ISSN: 1549-9618
Lischner J, Palsson GK, Vigil-Fowler D, et al., 2015, Satellite band structure in silicon caused by electron-plasmon coupling, PHYSICAL REVIEW B, Vol: 91, ISSN: 1098-0121
Liu F, Lin L, Vigil-Fowler D, et al., 2015, Numerical integration for ab initio many-electron self energy calculations within the GW approximation, JOURNAL OF COMPUTATIONAL PHYSICS, Vol: 286, Pages: 1-13, ISSN: 0021-9991
Lischner J, Bazhirov T, MacDonald AH, et al., 2015, First-principles theory of electron-spin fluctuation coupling and superconducting instabilities in iron selenide, PHYSICAL REVIEW B, Vol: 91, ISSN: 1098-0121
Kapilashrami M, Conti G, Zegkinoglou I, et al., 2014, Boron Doped diamond films as electron donors in photovoltaics: An X-ray absorption and hard X-ray photoemission study, JOURNAL OF APPLIED PHYSICS, Vol: 116, ISSN: 0021-8979
Lischner J, Sharifzadeh S, Deslippe J, et al., 2014, Effects of self-consistency and plasmon-pole models on G W calculations for closed-shell molecules, PHYSICAL REVIEW B, Vol: 90, ISSN: 1098-0121
Bernardi M, Vigil-Fowler D, Lischner J, et al., 2014, Ab Initio Study of Hot Carriers in the First Picosecond after Sunlight Absorption in Silicon, PHYSICAL REVIEW LETTERS, Vol: 112, ISSN: 0031-9007
Lischner J, Vigil-Fowler D, Louie SG, 2014, Satellite structures in the spectral functions of the two-dimensional electron gas in semiconductor quantum wells: A GW plus cumulant study, PHYSICAL REVIEW B, Vol: 89, ISSN: 1098-0121
Lischner J, Bazhirov T, MacDonald AH, et al., 2014, Effect of spin fluctuations on quasiparticle excitations: First-principles theory and application to sodium and lithium, PHYSICAL REVIEW B, Vol: 89, ISSN: 1098-0121
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