Kristian Sommer Thygesen

2024

Ab Initio Calculations of Quantum Light-Matter Interactions in General Electromagnetic Environments

Svendsen, M. K., Thygesen, K. S., Rubio, A. & Flick, J., 2024, In: Journal of Chemical Theory and Computation. 20, 2, p. 926–936

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Ab initio property characterisation of thousands of previously unexplored 2D materials

Lyngby, P. & Thygesen, K. S., 2024, In: 2D materials. 11, 3, 13 p., 035030.

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Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange

Evans, M. L., Bergsma, J., Merkys, A., Andersen, C. W., Andersson, O. B., Beltrán, D., Blokhin, E., Boland, T. M., Castañeda Balderas, R., Choudhary, K., Díaz Díaz, A., Domínguez García, R., Eckert, H., Eimre, K., Fuentes Montero, M. E., Krajewski, A. M., Mortensen, J. J., Nápoles Duarte, J. M., Pietryga, J. & Qi, J. & 39 others, Trejo Carrillo, F. D. J., Vaitkus, A., Yu, J., Zettel, A., de Castro, P. B., Carlsson, J., Cerqueira, T. F. T., Divilov, S., Hajiyani, H., Hanke, F., Jose, K., Oses, C., Riebesell, J., Schmidt, J., Winston, D., Xie, C., Yang, X., Bonella, S., Botti, S., Curtarolo, S., Draxl, C., Fuentes Cobas, L. E., Hospital, A., Liu, Z. K., Marques, M. A. L., Marzari, N., Morris, A. J., Ong, S. P., Orozco, M., Persson, K. A., Thygesen, K. S., Wolverton, C., Scheidgen, M., Toher, C., Conduit, G. J., Pizzi, G., Gražulis, S., Rignanese, G. M. & Armiento, R., 2024, In: Digital Discovery. 3, 8, p. 1509-1533

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Enhancing Metallicity and Basal Plane Reactivity of 2D Materials via Self-Intercalation

Americo, S., Pakdel, S. & Thygesen, K. S., 2024, In: ACS Nano. 18, p. 4746−4755

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High-throughput computational stacking reveals emergent properties in natural van der Waals bilayers

Pakdel, S., Rasmussen, A., Taghizadeh, A., Kruse, M., Olsen, T. & Thygesen, K. S., 2024, In: Nature Communications. 15, 1, 10 p., 932.

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Improved Dielectric Response of Solids: Combining the Bethe-Salpeter Equation with the Random Phase Approximation

Søndersted, A. H., Kuisma, M., Svaneborg, J. K., Svendsen, M. K. & Thygesen, K. S., 2024, In: Physical Review Letters. 133, 2, 7 p., 026403.

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Linear Electro-Optic Effect in 2D Ferroelectric for Electrically Tunable Metalens

Liu, Y., Wu, Y., Duan, R., Fu, J., Ovesen, M., Lai, S. C. E., Yeo, T. E., Chee, J. Y., Chen, Y., Teo, S. L., Tan, H. R., Zhang, W., Yang, J. K. W., Thygesen, K. S., Liu, Z., Zhang, Y. W. & Teng, J., 2024, In: Advanced Materials. 36, 29, 11 p., 2401838.

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Quadrupolar and dipolar excitons in symmetric trilayer heterostructures: insights from first principles theory

Deilmann, T. & Sommer Thygesen, K., 2024, In: 2D materials. 11, 3, 7 p., 035032 .

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Selenium and the role of defects for photovoltaic applications

Moustafa, H., Kangsabanik, J., Bertoldo, F., Manti, S., Thygesen, K. S., Jacobsen, K. W. & Olsen, T., 2024, In: Physical Review Materials. 8, 1, 11 p., 015402.

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Symmetry classification of 2D materials: layer groups versus space groups

Fu, J., Kuisma, M., Larsen, A. H., Shinohara, K., Togo, A. & Thygesen, K. S., 2024, In: 2D materials. 11, 3, 13 p., 035009.

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2023

Absorption versus adsorption: high-throughput computation of impurities in 2D materials

Davidsson, J., Bertoldo, F., Thygesen, K. S. & Armiento, R., 2023, In: npj 2D Materials and Applications. 7, 1, 7 p., 26.

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Combining experiments on luminescent centres in hexagonal boron nitride with the polaron model and ab initio methods towards the identification of their microscopic origin

Fischer, M., Sajid, A., Iles-Smith, J., Hötger, A., Miakota, D. I., Svendsen, M. K., Kastl, C., Canulescu, S., Xiao, S., Wubs, M., Thygesen, K. S., Holleitner, A. W. & Stenger, N., 2023, In: Nanoscale. 2023, 12 p.

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Electronic structure of intertwined kagome, honeycomb, and triangular sublattices of the intermetallics MCo₂Al₉ (M = Sr, Ba)

Bigi, C., Pakdel, S., Winiarski, M. J., Orgiani, P., Vobornik, I., Fujii, J., Rossi, G., Polewczyk, V., King, P. D. C., Panaccione, G., Klimczuk, T., Thygesen, K. S. & Mazzola, F., 2023, In: Physical Review B. 108, 7, 7 p., 075148.

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Excitonic Insulators and Superfluidity in Two-Dimensional Bilayers without External Fields

Nilsson, F., Kuisma, M., Pakdel, S. & Thygesen, K. S., 2023, In: Journal of Physical Chemistry Letters. 14, 9, p. 2277-2283

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Exciton superfluidity in two-dimensional heterostructures from first principles: Importance of material-specific screening

Højlund, R., Grovn, E., Pakdel, S., Thygesen, K. S. & Nilsson, F., 2023, In: Physical Review B. 108, 1, 15 p., 014506.

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Exploring and machine learning structural instabilities in 2D materials

Manti, S., Svendsen, M. K., Knøsgaard, N. R., Lyngby, P. M. & Thygesen, K. S., 2023, In: npj Computational Materials. 9, 1, 10 p., 33.

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High-Throughput Search for Triplet Point Defects with Narrow Emission Lines in 2D Materials

Ali, S., Nilsson, F. A., Manti, S., Bertoldo, F., Mortensen, J. J. & Thygesen, K. S., 2023, In: ACS Nano. 17, 21, p. 21105-21115

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Hundreds of new, stable, one-dimensional materials from a generative machine learning model

Moustafa, H., Lyngby, P. M., Mortensen, J. J., Thygesen, K. S. & Jacobsen, K. W., 2023, In: Physical Review Materials. 7, 1, 10 p., 014007.

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Molybdenum Disulfide Nanoribbons with Enhanced Edge Nonlinear Response and Photoresponsivity

Ghimire, G., Ulaganathan, R., Tempez, A., Ilchenko, O., Unocic, R., Heske, J., Miakota, D. I., Cheng, X., Chaigneau, M., Booth, T., Bøggild, P., Thygesen, K. S., Geohegan, D. B. & Canulescu, S., 2023, In: Advanced Materials. 35, 31, 11 p., 2302469.

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Optical excitations in 2D semiconductors

Deilmann, T., Rohlfing, M. & Thygesen, K. S., 2023, In: Electronic Structure. 5, 3, 37 p., 033002.

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Signatures of non-Markovianity in cavity QED with color centers in two-dimensional materials

Svendsen, M. K., Ali, S., Stenger, N., Thygesen, K. S. & Iles-Smith, J., Jul 2023, In: Physical Review Research. 5, 3, 7 p., L032037.

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Two-dimensional ferroelectrics from high throughput computational screening

Kruse, M., Petralanda, U., Gjerding, M. N., Jacobsen, K. W., Thygesen, K. S. & Olsen, T., 2023, In: npj Computational Materials. 9, 1, 11 p., 45.

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2022

A facile strategy for the growth of high-quality tungsten disulfide crystals mediated by oxygen-deficient oxide precursors

Miakota, D. I., Unocic, R. R., Bertoldo, F., Ghimire, G., Engberg, S., Geohegan, D., Thygesen, K. S. & Canulescu, S., 24 Jun 2022, In: Nanoscale. 14, 26, p. 9485-9497

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Computational Discovery and Experimental Demonstration of Boron Phosphide Ultraviolet Nanoresonators

Svendsen, M. K., Sugimoto, H., Assadillayev, A., Shima, D., Fujii, M., Thygesen, K. S. & Raza, S., 2022, In: Advanced Optical Materials. 10, 16, 9 p., 2200422.

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Computational exfoliation of atomically thin one-dimensional materials with application to Majorana bound states

Moustafa, H., Larsen, P. M., Gjerding, M. N., Mortensen, J. J., Thygesen, K. S. & Jacobsen, K. W., 2022, In: Physical Review Materials. 6, 6, 15 p., 064202.

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Copper-incorporation for polytypism and bandgap engineering of MAPbBr₃ perovskite thin films with enhanced near-Infrared photocurrent-response

Elattar, A., Kangsabanik, J., Nakao, K., Tsutsumi, K., Suzuki, H., Nishikawa, T., Thygesen, K. S. & Hayashi, Y., 2022, In: Materials Chemistry Frontiers. 6, p. 2690-2702

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Data-driven discovery of 2D materials by deep generative models

Lyngby, P. & Thygesen, K. S., 2022, In: npj Computational Materials. 8, 8 p., 232.

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Indirect Band Gap Semiconductors for Thin-Film Photovoltaics: High-Throughput Calculation of Phonon-Assisted Absorption

Kangsabanik, J., Svendsen, M. K., Taghizadeh, A., Crovetto, A. & Thygesen, K. S., 2022, In: Journal of the American Chemical Society. 144, 43, p. 19872-19883

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Momentum-Dependent Oscillator Strength Crossover of Excitons and Plasmons in Two-Dimensional PtSe₂

Hong, J., Svendsen, M. K., Koshino, M., Pichler, T., Xu, H., Suenaga, K. & Thygesen, K. S., 2022, In: ACS Nano. 16, 8, p. 12328-12337

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Numerical quality control for DFT-based materials databases

Carbogno, C., Thygesen, K. S., Bieniek, B., Draxl, C., Ghiringhelli, L. M., Gulans, A., Hofmann, O. T., Jacobsen, K. W., Lubeck, S., Mortensen, J. J., Strange, M., Wruss, E. & Scheffler, M., 2022, In: npj Computational Materials. 8, 8 p., 69.

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Quantum point defects in 2D materials - the QPOD database

Bertoldo, F., Ali, S., Manti, S. & Thygesen, K. S., 2022, In: npj Computational Materials. 8, 16 p., 56.

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Reply to: Detectivities of WS2/HfS2 heterojunctions

Lukman, S., Ding, L., Xu, L., Tao, Y., Riis-Jensen, A. C., Zhang, G., Wu, Q. S., Yang, M., Luo, S., Hsu, C., Yao, L., Liang, G., Lin, H., Zhang, Y.-W., Thygesen, K. S., Wang, Q. J., Feng, Y. & Teng, J., 2022, In: Nature Nanotechnology. 17, p. 220-221

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Representing individual electronic states for machine learning GW band structures of 2D materials

Knøsgaard, N. R. & Thygesen, K. S., 2022, In: Nature Communications. 13, 1, 10 p., 468.

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Spin coherence times of point defects in two-dimensional materials from first principles

Sajid, A. & Thygesen, K. S., 2022, In: Physical Review B. 106, 10, 7 p., 104108.

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Structure modulation for bandgap engineered vacancy-ordered Cs₃Bi₂Br₉ perovskite structures through copper alloying

Elattar, A., Kobera, L., Kangsabanik, J., Suzuki, H., Abbrent, S., Nishikawa, T., Thygesen, K. S., Brus, J. & Hayashi, Y., 2022, In: Journal of Materials Chemistry C. 10, p. 12863–12872

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WSe₂ as Transparent Top Gate for Infrared Near-Field Microscopy

Hesp, N. C. H., Svendsen, M. K., Watanabe, K., Taniguchi, T., Thygesen, K. S., Torre, I. & Koppens, F. H. L., 2022, In: Nano Letters. 22, 15, p. 6200-6206

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2021

Atomic Simulation Recipes: A Python framework and library for automated workflows

Gjerding, M., Skovhus, T., Rasmussen, A., Bertoldo, F., Larsen, A. H., Mortensen, J. J. & Thygesen, K. S., 2021, In: Computational Materials Science. 199, 14 p., 110731.

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Band structure of MoSTe Janus nanotubes

Guldberg Mikkelsen, A. E., Bölle, F. T., Thygesen, K. S., Vegge, T. & Castelli, I. E., 2021, In: Physical Review Materials. 5, 1, 6 p., 014002.

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Combining density functional theory with macroscopic QED for quantum light-matter interactions in 2D materials

Svendsen, M. K., Kurman, Y., Schmidt, P., Koppens, F., Kaminer, I. & Thygesen, K. S., 2021, In: Nature Communications. 12, 1, 13 p., 2778.

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Controlled generation of luminescent centers in hexagonal boron nitride by irradiation engineering

Fischer, M., Caridad, J. M., Sajid, A., Ghaderzadeh, S., Ghorbani-Asl, M., Gammelgaard, L., Bøggild, P., Thygesen, K. S., Krasheninnikov, A. V., Xiao, S., Wubs, M. & Stenger, N., 2021, In: Science Advances. 7, 8, 8 p., eabe7138.

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Electrical tuning of optically active interlayer excitons in bilayer MoS₂

Peimyoo, N., Deilmann, T., Withers, F., Escolar, J., Nutting, D., Taniguchi, T., Watanabe, K., Taghizadeh, A., Craciun, M. F., Thygesen, K. S. & Russo, S., 2021, In: Nature Nanotechnology. 16, 8, p. 888-893

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Intrinsic Defects in MoS₂ Grown by Pulsed Laser Deposition: From Monolayers to Bilayers

Bertoldo, F. F., Unocic, R. R., Lin, Y.-C., Sang, X., Puretzky, A. A., Yu, Y., Miakota, D. I., Rouleau, C. M., Schou, J., Thygesen, K. S., Geohegan, D. B. & Canulescu, S., 2021, In: ACS Nano. 15, 2, p. 2858–2868

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Recent progress of the computational 2D materials database (C2DB)

Gjerding, M. N., Taghizadeh, A., Rasmussen, A., Ali, S., Bertoldo, F., Deilmann, T., Knøsgaard, N. R., Kruse, M., Larsen, A. H., Manti, S., Pedersen, T. G., Petralanda, U., Skovhus, T., Svendsen, M. K., Mortensen, J. J., Olsen, T. & Thygesen, K. S., 2021, In: 2D materials. 8, 4, 27 p., 044002.

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Spread-balanced Wannier functions: Robust and automatable orbital localization

Fontana, P. F., Larsen, A. H., Olsen, T. & Thygesen, K. S., 2021, In: Physical Review B. 104, 12, 12 p., 125140.

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Structural and chemical mechanisms governing stability of inorganic Janus nanotubes

Bölle, F. T., Mikkelsen, A. E. G., Thygesen, K. S., Vegge, T. & Castelli, I. E., 2021, In: npj Computational Materials. 7, 1, 8 p., 41.

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Towards fully automated GW band structure calculations: What we can learn from 60.000 self-energy evaluations

Rasmussen, A., Deilmann, T. & Thygesen, K. S., 2021, In: n p j Computational Materials. 7, 9 p., 22.

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2020

A library of ab initio Raman spectra for automated identification of 2D materials

Taghizadeh, A., Leffers, U., Pedersen, T. G. & Thygesen, K. S., 2020, In: Nature Communications. 11, 1, 10 p., 3011.

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Anisotropic properties of monolayer 2D materials: An overview from the C2DB database

Vannucci, L., Petralanda, U., Rasmussen, A., Olsen, T. & Thygesen, K. S., 2020, In: Journal of Applied Physics. 128, 10, 20 p., 105101.

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Anomalous exciton Rydberg series in two-dimensional semiconductors on high- κ dielectric substrates

Riis-Jensen, A. C., Gjerding, M. N., Russo, S. & Thygesen, K. S., 2020, In: Physical Review B. 102, 20, 5 p., 201402.

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Conductance of quantum spin Hall edge states from first principles: The critical role of magnetic impurities and inter-edge scattering

Vannucci, L., Olsen, T. & Thygesen, K. S., 2020, In: Physical Review B. 101, 15, 11 p., 155404.

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Kristian Sommer Thygesen

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