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)