DEILMANN, PD Dr. Thorsten

Institute of Solid State Theory


Room: 716

Wilhelm-Klemm-Straße 10

D-48149 Münster

Phone: +49 251 83-33583

E-Mail

Position: PD

  • Research topics

    • Computational theory of quantum materials
    • Development of ab-initio methods and numerically efficient approximations
    • Excited states and optical properties of 2D materials
  • Publications

    2024

    D. Das, D. Jana, T. Deilmann, and S. Ghosh
    Magneto-optical Kerr effect spectroscopy study of 2H-MoS2: Evidence for an interlayer B-like exciton
    Phys. Rev. B 110, 115201 (2024)

    G. Mann, M. Rohlfing, and T. Deilmann
    Electron-phonon interaction and band structure renormalization using Gaussian orbital basis sets
    Phys. Rev. B 110, 075145 (2024)

    P. Steeger, M. Adnan, T. Deilmann, X. Li, S. Müller, K. Skrzynska, M. Hanfland, E. Kolesnikov, J. Kösters, T. Block, R. Schmidt, I. Kupenko, C. Sanchez-Valle, G.V. Prakash, S. Michaelis de Vasconcellos, and R. Bratschitsch
    Hysteretic Piezochromism in a Lead Iodide-Based Two-Dimensional Inorganic-Organic Hybrid Perovskite
    J. Am. Chem. Soc. 2024, 146, 33, 23205-23211

    T. Deilmann and K.S. Thygesen
    Quadrupolar and dipolar excitons in symmetric trilayer heterostructures: Insights from first principles theory
    2D Mater. 11, 035032 (2024)

    A. Kirchhoff, T. Deilmann, and M. Rohlfing
    Excited-state geometry relaxation of point defects in monolayer hexagonal boron nitride
    Phys. Rev. B 109, 085127 (2024)

    T. Deilmann
    Effects of the spin-orbit interaction on the optical properties of ReS2 and ReSe2
    Phys. Rev. B 109, 035111 (2024)


    2023

    P. Steeger, J.-H. Graalmann, R. Schmidt, I. Kupenko, C. Sanchez-Valle, P. Marauhn, T. Deilmann, S. Michaelis de Vasconcellos, M. Rohlfing, and R. Bratschitsch
    Pressure Dependence of Intra- and Interlayer Exciton in 2H-MoS2 Bilayers
    Nano Lett. 2023, 23, 8947-8952

    T. Deilmann, M. Rohlfing, and K.S. Thygesen
    Optical excitations in 2D semiconductors
    Electron. Struct. 5, 033002 (2023)

    V. Jindal. T. Deilmann, and S. Ghosh
    Unraveling the excitonic states in bulk 2H-MoS2 via their giant Stark shift
    Phys. Rev. B 107, L241201

    J. Tölle, T. Deilmann, M. Rohlfing, and J. Neugebauer
    Correction to "Subsystem-Based GW/Bethe-Salpeter Equation"
    J. Chem. Theory Comput. 19, 2699 (2023)

    J. Klein, B. Pingault, M. Florian, M.-C. Heißenbüttel, A. Steinhoff, Z. Song, K. Torres, F. Dirnberger, J.B. Curtis, M. Weile, A. Penn, T. Deilmann, R. Dana, R. Bushati, J. Quan, J. Luxa, Z. Sofer, A. Alù, V.M. Menon, U. Wurstbauer, M. Rohlfing, P. Narang, M. Lončar, and F.M. Ross
    The Bulk van der Waals Layered Magnet CrSBr is a Quasi-1D Material
    ACS Nano 2023, 17, 6, 5316-5328

    T. Deilmann
    Optische Eigenschaften von 2D-Materialien
    Bunsen-Magazin, Ausgabe 2, 52-54 (2023)


    2022

    A. Kirchhoff, T. Deilmann, P. Krüger, and M. Rohlfing
    Electronic and optical properties of a hexagonal boron nitride monolayer in its pristine form and with point defects from first principles
    Phys. Rev. B 106, 045118 (2022)

    I. Niehues, T. Deilmann, J. Kutrowska-Girzycka, A. Taghizadeh, L. Bryja, U. Wurstbauer, R. Bratschitsch, and J. Jadczak
    Uniaxial strain tuning of Raman spectra of a ReS2 monolayer
    Phys. Rev. B. 105, 205432 (2022)


    2021

    H. Osthues, C. Schwermann, J.A. Preuß, T. Deilmann, R. Bratschitsch, M. Rohlfing, and N.L. Doltsinis
    Covalent photofunctionalization and electronic repair of 2H-MoS2 via nitrogen incorporation
    Phys. Chem. Chem. Phys. 23, 18517 (2021)

    M.N. Gjerding, A. Taghizadeh, A. Rasmussen, S. Ali, F. Bertoldo, T. Deilmann, N. Knøsgaard, M. Kruse, A.H. Larsen, S. Manti, T.G. Pedersen, U. Petralanda, T. Skovhus, M.K. Svendsen, J.J. Mortensen, T. Olsen, and K.S. Thygesen
    Recent Progress of the Computational 2D Materials Database (C2DB)
    2D Mater. 8, 044002 (2021)

    N. Peimyoo, T. Deilmann, F. Withers, J. Escolar, D. Nutting, T. Taniguchi, K. Watanabe, A. Taghizadeh, M.F. Craciun, K.S. Thygesen, and S. Russo
    Electrical tuning of optically active interlayer excitons in bilayer MoS2
    Nature Nanotechnology 16, 888-893 (2021)

    M.-C. Heißenbüttel, T. Deilmann, P. Krüger, and M. Rohlfing
    Valley-Dependent Interlayer Excitons in Magnetic WSe2/CrI3
    Nano Lett. 21, 5173-5178 (2021)

    J. Tölle, T. Deilmann, M. Rohlfing, and J. Neugebauer
    Subsystem-Based GW/Bethe-Salpeter Equation
    J. Chem. Theory Comput. 17, 2186 (2021)

    A. Rasmussen, T. Deilmann, K.S. Thygesen
    Towards fully automatized GW band structure calculations: What can we learn from 60.000 self-energy evaluations
    npj Computational Materials 7, Article number: 22 (2021)


    2020

    V. Jindal, D. Jana, T. Deilmann, and S. Ghosh
    Interlayer and excited-state exciton transitions in bulk 2H-MoS2
    Phys. Rev. B 102, 235204 (2020)

    I. Niehues, P. Marauhn, T. Deilmann, D. Wigger, R. Schmidt, A. Arora, S. Michaelis de Vasconcellos, Michael Rohlfing and R. Bratschitsch
    Strain tuning of the Stokes shift in atomically thin semiconductors
    Nanoscale 12, 20786 (2020)

    A. Arora, N.K. Wessling, T. Deilmann, T. Reichenauer, P. Steeger, P. Kossacki, M. Potemski, S. Michaelis de Vasconcellos, M. Rohlfing, and R. Bratschitsch
    Dark trions govern the temperature-dependent optical absorption and emission of doped atomically thin semiconductors
    Phys. Rev. B 101, 241413(R) (2020)

    T. Deilmann, P. Krüger, and M. Rohlfing
    Ab initio studies of exciton g factors: Monolayer transition metal dichalcogenides in magnetic fields
    Phys. Rev. Lett. 124, 226402 (2020)

    T. Deilmann, M. Rohlfing, und U. Wurstbauer
    Light-matter interaction in van der Waals heterostructures
    J. Phys.: Condens. Matter 32, 333002 (2020)

    F. Eickhoff, E. Kolodzeiski, T. Esat, N. Fournier, C. Wagner, T. Deilmann, R. Temirov, M. Rohlfing, F.S. Tautz, and F.B. Anders
    Inelastic electron tunneling spectroscopy for probing strongly correlated many-body systems by scanning tunneling microscopy
    Phys. Rev. B 101, 125405 (2020)

    T. Deilmann
    Valley selectivity induced by magnetic adsorbates: Triplet oxygen on monolayer MoS2
    Phys. Rev. B 101, 085130 (2020)


    2019

    S. Haastrup, M. Strange, M. Pandey, T. Deilmann, P.S. Schmidt, N.F. Hinsche, M.N. Gjerding, D. Torelli, P.M. Larsen, A.C. Riis-Jensen
    Reply to comment on 'The Computational 2D Materials Database: high-throughput modeling and discovery of atomically thin crystals'
    2D Mater. 6, 048001 (2019)

    A. Arora, T. Deilmann, T. Reichenauer, J. Kern, S. Michaelis de Vasconcellos, M. Rohlfing, and R. Bratschitsch
    Excited-State Trions in Monolayer WS2
    Phys. Rev. Lett. 123, 167401 (2019)

    A.C. Riis-Jensen, T. Deilmann, T. Olsen and K.S. Thygesen
    Classifying the Electronic and Optical Properties of Janus Monolayers
    ACS Nano 2019, 13, 13354-13364

    T. Deilmann and K.S. Thygesen
    Finite-momentum exciton landscape in mono- and bilayer transition metal dichalcogenides
    2D Mater. 6, 035003 (2019)

    T. Olsen, E. Andersen, T. Okugawa, D. Torelli, T. Deilmann, and K.S. Thygesen
    Discovering two-dimensional topological insulators from high-throughput computations
    Phys. Rev. Materials 3, 024005 (2019)

    T. Deilmann and K.S. Thygesen
    Important role of screening the electron-hole exchange interaction for the optical properties of molecules near metal surfaces
    Phys. Rev. B 99, 045133 (2019)

    M.-C. Heissenbüttel, P. Marauhn, T. Deilmann, P. Krüger, and M. Rohlfing
    Nature of the excited states of layered systems and molecular excimers: Exciplex states and their dependence on structure
    Phys. Rev. B 99, 035425 (2019)


    2018

    M. Drüppel, T. Deilmann, J. Noky, P. Marauhn, P. Krüger, and M. Rohlfing
    Electronic excitations in transition metal dichalcogenide monolayers from an LDA+GdW approach
    Phys. Rev. B 98, 155433 (2018)

    T. Deilmann
    Trions in bulk LiF and at the LiF(001) surface
    Phys. Rev. B 98, 165105 (2018)

    S. Haastrup, M. Strange, M. Pandey, T. Deilmann, P.S. Schmidt, N.F. Hinsche, M.N. Gjerding, D. Torelli, P.M. Larsen, A.C. Riis-Jensen, J. Gath, K.W. Jacobsen, J.J. Mortensen, T. Olsen, and K.S. Thygesen
    The Computational 2D Materials Database: high-throughput modeling and discovery of atomically thin crystals
    2D Mater. 5, 042002 (2018)

    T. Deilmann and K.S. Thygesen
    Unraveling the not-so-large trion binding energy in monolayer black phosphorus
    2D Mater. 5, 041007 (2018)

    T. Deilmann and K.S. Thygesen
    Interlayer Excitons with Large Optical Amplitudes in Layered van der Waals Materials
    Nano Lett. 18, 2984 (2018)

    T. Deilmann and K.S. Thygesen
    Interlayer Trions in the MoS2/WS2 van der Waals Heterostructure
    Nano Lett. 18, 1460 (2018)

    V. Jindal, S. Bhuyan, T. Deilmann, and S. Ghosh
    Anomalous behavior of the excited state of the A exciton in bulk WS2
    Phys. Rev. B 97, 045211 (2018)

    A. Arora, T. Deilmann, P. Marauhn, M. Drüppel, R. Schneider, M. R. Molas, D. Vaclavkova, S. Michaelis de Vasconcellos, M. Rohlfing, M. Potemski, and R. Bratschitsch
    Valley-contrasting optics of interlayer excitons in Mo- and W-based bulk transition metal dichalcogenides
    Nanoscale 10, 15571 (2018)


    2017

    M. Drüppel, T. Deilmann, P. Krüger, and M. Rohlfing
    Diversity of trion states and substrate effects in the optical properties of an MoS2 monolayer
    Nat. Comm. 8, 2117 (2017)

    T. Deilmann and K.S. Thygesen
    Dark excitations in monolayer transition metal dichalcogenides
    Phys. Rev. B 96, 201113 (2017)

    T. Deilmann and M. Rohlfing
    Huge Trionic Effects in Graphene Nanoribbons
    Nano Lett. 17, 6833 (2017)

    A. Arora, M. Drüppel, R. Schmidt, T. Deilmann, M.R. Molas, P. Marauhn, S. Michaelis de Vasconcellos, M. Potemski, M. Rohlfing, and R. Bratschitsch
    Interlayer excitons in a bulk van der Waals semiconductor
    Nat. Comm. 8, 639 (2017)
    [Publisher Correction]

    A. Arora, J. Noky, M. Drüppel, B. Jariwala, T. Deilmann, R. Schneider, R. Schmidt, O. Del Pozo-Zamudio, T. Stiehm, A. Bhattacharya, P. Krüger, S. Michaelis de Vasconcellos, M. Rohlfing, and R. Bratschitsch
    Highly Anisotropic in-Plane Excitons in Atomically Thin and Bulklike 1T'-ReSe2
    Nano Lett. 17, 3202 (2017)
    [Addition/Correction]


    2016

    M.F.B. Green, C. Wagner, P. Leinen, T. Deilmann, P. Krüger, M. Rohlfing, F.S. Tautz, and R. Temirov
    Scanning quantum dot microscopy: A quantitative method to measure local electrostatic potential near surfaces
    Jap. J. Appl. Phys. 55, 08NA04 (2016)

    R. Schmidt, I. Niehues, R. Schneider, M. Drüppel, T. Deilmann, M. Rohlfing, S. Michaelis de Vasconcellos, A. Castellanos-Gomez, and R. Bratschitsch
    Reversible uniaxial strain tuning in atomically thin WSe2
    2D Mater. 3, 021011 (2016)

    T. Deilmann, M. Drüppel, and M. Rohlfing
    Three-particle correlation from a many-body perspective: Trions in a carbon nanotube
    Phys. Rev. Lett. 116, 196804 (2016)

    T. Esat, B. Lechtenberg, T. Deilmann, C. Wagner, P. Krüger, R. Temirov, M. Rohlfing, F.B. Anders, and F.S. Tautz
    A chemically driven quantum phase transition in a two-molecule Kondo system
    Nature Physics 12, 867 (2016)
    WWU News (April 2016): Auf der Suche nach magnetischen Eigenschaften von Molekülen


    2015

    C. Wagner, M.F.B. Green, P. Leinen, T. Deilmann, P. Krüger, M. Rohlfing, R. Temirov, and F.S. Tautz
    Scanning Quantum Dot Microscopy
    Phys. Rev. Lett. 115, 026101 (2015)

    T. Esat, T. Deilmann, B. Lechtenberg, C. Wagner, P. Krüger, R. Temirov, F. Anders, M. Rohlfing, and F. Tautz
    Transfering spin into an extended π orbital of a large molecule
    Phys. Rev. B 91, 144415 (2015)


    2014

    T. Deilmann, P. Krüger, M. Rohlfing, and D. Wegner
    Adsorption and STM imaging of tetracyanoethylene on Ag(001): An ab initio study
    Phys. Rev. B 89, 045405 (2014)

  • Theses

    Designing optical excitations in 2D materials at the atomic scale
    [Habilitation thesis, 2022] 


    Structural, electronic and optical properties of organic adsorbates and further nanomaterials
    [PhD thesis, 2015]


    Ab-initio Studien von V-TCNE auf Ag(001)
    [Master thesis, 2012]


    Ab-initio Berechnung der Kraft auf die Tunnelspitze in einem Rasterkraftmikroskop
    [Bachelor thesis, 2010]