Figure from the article: The Computational 2D Materials Database: Electronic Structure of Transition-Metal Dichalcogenides and Oxides. J. Phys. Chem. C 119, 13169 (2015)

Quantum transport and excitations

 

The group develops and applies first-principles methods for the description of ground- and excited state properties of materials.

We have activities within the following areas:

  1. Computational materials discovery including Big-Data driven approaches (machine learning, materials databases, etc.)

  2. Novel 2D materials and van der Waals heterostructures

  3. Description of quasiparticles in the solid state (plasmons, excitons, …) 

  4. Many-body methods (RPA and beyond) for high-accuracy total energy calculations

  5. Charge transport and -transfer at metal/molecule interfaces, e.g. molecular electronic devices 

  6. Energy materials including materials for (photo-)catalysis and photovoltaics

We are developing the density functional theory and many-body code GPAW

Find the GPAW code here 

We are are developing the open Computational Materials Repository for storing, managing, and sharing data from electronic structure calculations.

See the open Computational Materials Repository

We have recently launched the Computational 2D Materials Database with reference calculations of structural, energetic, electronic, magnetic, and optical properties for hundreds of 2D materials.  

We are involved in the Centers of Excellence

Publications

Se full list of publications

Layered van der Waals Crystals with Hyperbolic Light Dispersion, M. Gjerding, T. Pedersen, R. Pedersen, N. A. Mortensen, and K. S. Thygesen, Nature Comunications, accepted

Band Structure Engineered Layered Metals for Low-Loss Plasmonics. M. Gjerding and K. S. Thygesen. Nature Communications 8, 15133 (2017)

Probing the local nature of excitons and plasmons in few-layer MoS2, H. C. Nerl, K. Winther, F. S. Hage, K. S. Thygesen, L. Houben, C. Backes, J. N. Coleman, Q. M. Ramasse, and V. Nicolosi, 2D Materials and Applications 1, 1 (2017)

Calculating Excitons, Plasmons, and Quasiparticles in 2D Materials and van der Waals Heterostructures. K. S. Thygesen, 2D Materials 4, 2 (2017)

Two-Dimensional MXenes as Catalysts for Electrochemical Hydrogen Evolution: A Computational Screening Study, M. Pandey and K. S. Thygesen, J. Phys. Chem. C, 121, 13593 (2017)

Band Structure Engineering in van der Waals Heterostructures via Dielectric Screening: The GDW Method. Kirsten Winther and K. S. Thygesen. 2D Materials 4, 025059 (2017) 

Interlayer Excitons and Band Alignment in MoS2/hBN/WSe2 van der Waals Heterostructures. S. Latini, K. Winther, and K. S. Thygesen. Nano Letters, 17, 938 (2017)

Band Gap Tuning and Defect Tolerance of Atomically Thin Two-Dimensional Organic-Inorganic Halide Perovskites. M. Pandey, K. Jacobsen, and K. S. Thygesen. J. Phys. Chem. Lett. 7, 4346 (2016)

Making the most of materials computations (Perspective article). K. S. Thygesen and K. W. Jacobsen. Science 354, 180-181 (2016)

Efficient many-body calculations for two-dimensional materials using exact limits for the screened potential: Band gaps of MoS2, h-BN, and phosphorene. F. Rasmussen, P. Schmidt, K. Winther, and K. S. Thygesen. Phys. Rev. B 94, 155406 (2016)

Stark shift and electric-field-induced dissociation of excitons in monolayer MoS2 and hBN/MoS2 heterostructures. S. Haastrup, S. Latini, K. Bolotin, and K. S. Thygesen. Phys. Rev. B 94, 041401 (2016)

Simple Screened Hydrogen Model of Excitons in Two-Dimensional Materials. T. Olsen, S. Latini, F. A. Rasmussen, and K. S. Thygesen. Phys. Rev. Lett. 116, 056401 (2016)

Hubbard-U corrected Hamiltonians for non-self-consistent random-phase approximation total-energy calculations: A study of ZnS, TiO2, and NiO. C. E. Patrick and K. S. Thygesen. Phys. Rev. B 93, 035133 (2016)

Excitons in van der Waals heterostructures: The important role of dielectric screening. S. Latini, T. Olsen, and K. S. Thygesen. Phys. Rev. B 92, 245123 (2015)

Anharmonic stabilization and band gap renormalization in the perovskite CsSnI3. C. E. Patrick, K. W. Jacobsen, and K. S. Thygesen. Phys. Rev. B 92, 201205 (2015)

Dielectric Genome of van der Waals Heterostructures. K. Andersen, S. Latini, and K. S. Thygesen. Nano Letters 15, 4616 (2015)

Computational 2D Materials Database: Electronic Structure of Transition-Metal Dichalcogenides and Oxides. F. A. Rasmussen and K. S. Thygesen. J. Phys. Chem. C 119, 13169 (2015)

Two-Dimensional Metal Dichalcogenides and Oxides for Hydrogen Evolution: A Computational Screening Approach. M. Pandey, A. Vojvodic, K. S. Thygesen, and K. W. Jacobsen, J. Phys. Chem. Lett. 6, 1577 (2015).

Contact

Kristian Sommer Thygesen
Professor
DTU Physics
+45 45 25 31 88