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Controlling light-matter interactions by quantum designed 2D materials

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Publications

Interlayer Excitons with Large Optical Amplitudes in Layered van der Waals Materials

Author(s): Thorsten Deilmann, Kristian Sommer Thygesen
Published in: Nano Letters, Issue 18/5, 2018, Page(s) 2984-2989, ISSN 1530-6984
Publisher: American Chemical Society
DOI: 10.1021/acs.nanolett.8b00438

Edge effects on optically detected magnetic resonance of vacancy defects in hexagonal boron nitride

Author(s): A. Sajid, Kristian S. Thygesen, Jeffrey R. Reimers, Michael J. Ford
Published in: Communications Physics, Issue 3/1, 2020, ISSN 2399-3650
Publisher: Nature Research
DOI: 10.1038/s42005-020-00416-z

Computational Discovery and Experimental Demonstration of Boron Phosphide Ultraviolet Nanoresonators

Author(s): Mark K. Svendsen; Hiroshi Sugimoto; Artyom Assadillayev; Daisuke Shima; Minoru Fujii; Kristian S. Thygesen; Søren Raza
Published in: Advanced Optical Materials, 2022, ISSN 2195-1071
Publisher: Wiley
DOI: 10.1002/adom.202200422

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

Author(s): Morten Niklas Gjerding; Thorbjørn Skovhus; Asbjørn Rasmussen; Fabian Bertoldo; Ask Hjorth Larsen; Jens Jørgen Mortensen; Kristian Sommer Thygesen
Published in: Computational Materials Science, 2021, ISSN 0927-0256
Publisher: Elsevier BV
DOI: 10.1016/j.commatsci.2021.110731

Engineering Atomically Sharp Potential Steps and Band Alignment at Solid Interfaces using 2D Janus Layers

Author(s): Anders C. Riis-Jensen, Simone Manti, Kristian S. Thygesen
Published in: The Journal of Physical Chemistry C, Issue 124/17, 2020, Page(s) 9572-9580, ISSN 1932-7447
Publisher: American Chemical Society
DOI: 10.1021/acs.jpcc.0c01286

V N C B defect as source of single photon emission from hexagonal boron nitride

Author(s): A Sajid, Kristian S Thygesen
Published in: 2D Materials, Issue 7/3, 2020, Page(s) 031007, ISSN 2053-1583
Publisher: Institute of Physics
DOI: 10.1088/2053-1583/ab8f61

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

Author(s): SAJID ALI; Kristian Sommer Thygesen
Published in: Physical Review B, Issue 106, 2022, Page(s) 104108, ISSN 2469-9969
Publisher: American Physical Society (APS)
DOI: 10.1103/physrevb.106.104108

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

Author(s): Alireza Taghizadeh, Ulrik Leffers, Thomas G. Pedersen, Kristian S. Thygesen
Published in: Nature Communications, Issue 11/1, 2020, ISSN 2041-1723
Publisher: Nature Publishing Group
DOI: 10.1038/s41467-020-16529-6

Momentum-Dependent Oscillator Strength Crossover of Excitons and Plasmons in Two-Dimensional PtSe<sub>2</sub>

Author(s): Jinhua Hong; Mark Kamper Svendsen; Masanori Koshino; Thomas Pichler; Hua Xu; Kazu Suenaga; Kristian S. Thygesen
Published in: ACS Nano, 2022, ISSN 1936-0851
Publisher: American Chemical Society
DOI: 10.1021/acsnano.2c03322

Quantum point defects in 2D materials - the QPOD database

Author(s): Fabian Bertoldo; Sajid Ali; Simone Manti; Kristian S. Thygesen
Published in: Computational Materials, 2022, ISSN 2057-3960
Publisher: Springer Nature
DOI: 10.1038/s41524-022-00730-w

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

Author(s): Denys I. Miakota; Raymond R. Unocic; Fabian Bertoldo; Ganesh Ghimire; Sara Engberg; David Geohegan; Kristian S. Thygesen; Stela Canulescu
Published in: Nanoscale, 2022, ISSN 2040-3372
Publisher: Royal Chemical Society
DOI: 10.1039/d2nr01863b

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

Author(s): Asbjørn Rasmussen; Thorsten Deilmann; Kristian Sommer Thygesen
Published in: npj Computational Materials, 2021, ISSN 2057-3960
Publisher: Springer Nature
DOI: 10.1038/s41524-020-00480-7

Discovering two-dimensional topological insulators from high-throughput computations

Author(s): Thomas Olsen, Erik Andersen, Takuya Okugawa, Daniele Torelli, Thorsten Deilmann, Kristian S. Thygesen
Published in: Physical Review Materials, Issue 3/2, 2019, ISSN 2475-9953
Publisher: Americal Physical Society
DOI: 10.1103/physrevmaterials.3.024005

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

Author(s): Luca Vannucci, Urko Petralanda, Asbjørn Rasmussen, Thomas Olsen, Kristian S. Thygesen
Published in: Journal of Applied Physics, Issue 128/10, 2020, Page(s) 105101, ISSN 0021-8979
Publisher: American Institute of Physics
DOI: 10.1063/5.0021237

High oscillator strength interlayer excitons in two-dimensional heterostructures for mid-infrared photodetection

Author(s): Steven Lukman, Lu Ding, Lei Xu, Ye Tao, Anders C. Riis-Jensen, Gang Zhang, Qing Yang Steve Wu, Ming Yang, Sheng Luo, Chuanghan Hsu, Liangzi Yao, Gengchiau Liang, Hsin Lin, Yong-Wei Zhang, Kristian S. Thygesen, Qi Jie Wang, Yuanping Feng, Jinghua Teng
Published in: Nature Nanotechnology, Issue 15/8, 2020, Page(s) 675-682, ISSN 1748-3387
Publisher: Nature Publishing Group
DOI: 10.1038/s41565-020-0717-2

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

Author(s): Peder Lyngby; Kristian Sommer Thygesen
Published in: Computational Materials, Issue 8, 2022, Page(s) 232, ISSN 2057-3960
Publisher: Springer Nature
DOI: 10.48550/arxiv.2206.12159

Enhancing and Controlling Plasmons in Janus MoSSe–Graphene Based van der Waals Heterostructures

Author(s): L. S. R. Cavalcante, M. N. Gjerding, Andrey Chaves, K. S. Thygesen
Published in: The Journal of Physical Chemistry C, Issue 123/26, 2019, Page(s) 16373-16379, ISSN 1932-7447
Publisher: American Chemical Society
DOI: 10.1021/acs.jpcc.9b04000

Unraveling the not-so-large trion binding energy in monolayer black phosphorus

Author(s): Thorsten Deilmann, Kristian Sommer Thygesen
Published in: 2D Materials, Issue 5/4, 2018, Page(s) 041007, ISSN 2053-1583
Publisher: Institute of Physics
DOI: 10.1088/2053-1583/aadc28

Efficient Ab Initio Modeling of Dielectric Screening in 2D van der Waals Materials: Including Phonons, Substrates, and Doping

Author(s): M. N. Gjerding, L. S. R. Cavalcante, Andrey Chaves, K. S. Thygesen
Published in: The Journal of Physical Chemistry C, 2020, ISSN 1932-7447
Publisher: American Chemical Society
DOI: 10.1021/acs.jpcc.0c01635

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

Author(s): Mark Kamper Svendsen; Yaniv Kurman; Peter Schmidt; Frank H. L. Koppens; Frank H. L. Koppens; Ido Kaminer; Kristian Sommer Thygesen
Published in: Nature Communications, Issue 18, 2021, ISSN 2041-1723
Publisher: Nature Publishing Group
DOI: 10.1038/s41467-021-23012-3

Nano-imaging of intersubband transitions in van der Waals quantum wells

Author(s): Peter Schmidt, Fabien Vialla, Simone Latini, Mathieu Massicotte, Klaas-Jan Tielrooij, Stefan Mastel, Gabriele Navickaite, Mark Danovich, David A. Ruiz-Tijerina, Celal Yelgel, Vladimir Fal’ko, Kristian S. Thygesen, Rainer Hillenbrand, Frank H. L. Koppens
Published in: Nature Nanotechnology, Issue 13/11, 2018, Page(s) 1035-1041, ISSN 1748-3387
Publisher: Nature Publishing Group
DOI: 10.1038/s41565-018-0233-9

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

Author(s): Fabian Bertoldo; Raymond R. Unocic; Yu-Chuan Lin; Xiahan Sang; Alexander A. Puretzky; Yiling Yu; Denys Igorevich Miakota; Christopher M. Rouleau; Jørgen Schou; Kristian Sommer Thygesen; David B. Geohegan; Stela Canulescu
Published in: ACS Nano, 2021, ISSN 1936-086X
Publisher: American Chemical Society
DOI: 10.1021/acsnano.0c08835

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

Author(s): Anders C. Riis-Jensen; Morten Niklas Gjerding; Saverio Russo; Kristian Sommer Thygesen
Published in: Physical Review B, 2020, ISSN 2469-9969
Publisher: APS
DOI: 10.1103/physrevb.102.201402

Structural and chemical mechanisms governing stability of inorganic Janus nanotubes

Author(s): Felix T. Bölle; August Edwards Guldberg Mikkelsen; Kristian Sommer Thygesen; Tejs Vegge; Ivano E. Castelli
Published in: npj Computational Materials, 2021, ISSN 2057-3960
Publisher: Nature Publishing Group
DOI: 10.1038/s41524-021-00505-9

Two-Dimensional Materials with Giant Optical Nonlinearities near the Theoretical Upper Limit

Author(s): Alireza Taghizadeh; Kristian Sommer Thygesen; Thomas Garm Pedersen
Published in: ACS Nano, 2021, ISSN 1936-086X
Publisher: American Chemical Society
DOI: 10.1021/acsnano.1c00344

Electrically controlled dielectric band gap engineering in a two-dimensional semiconductor

Author(s): Anders C. Riis-Jensen, Jiong Lu, Kristian S. Thygesen
Published in: Physical Review B, Issue 101/12, 2020, ISSN 2469-9950
Publisher: American Physical Society
DOI: 10.1103/physrevb.101.121110

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

Author(s): Morten Niklas Gjerding; Alireza Taghizadeh; Alireza Taghizadeh; Asbjørn Rasmussen; Sajid Ali; Fabian Bertoldo; Thorsten Deilmann; Nikolaj Rørbæk Knøsgaard; Mads Kruse; Ask Hjorth Larsen; Simone Manti; Thomas Garm Pedersen; Urko Petralanda; Thorbjørn Skovhus; Mark Kamper Svendsen; Jens Jørgen Mortensen; Thomas Olsen; Kristian Sommer Thygesen
Published in: 2D Materials, 2021, ISSN 2053-1583
Publisher: Institute of Physics
DOI: 10.1088/2053-1583/ac1059

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

Author(s): Luca Vannucci, Thomas Olsen, Kristian S. Thygesen
Published in: Physical Review B, Issue 101/15, 2020, ISSN 2469-9950
Publisher: American Physical Society
DOI: 10.1103/PhysRevB.101.155404

Indirect band gap semiconductors for thin-film photovoltaics: High-throughput calculation of phonon-assisted absorption

Author(s): Jiban Kangsabanik; Mark Kamper Svendsen; Alireza Taghizadeh; Andrea Crovetto; Kristian S. Thygesen
Published in: Journal of American Chemical Society (JACS), 2022, ISSN 0002-7863
Publisher: American Chemical Society
DOI: 10.1021/jacs.2c07567

The Computational 2D Materials Database: high-throughput modeling and discovery of atomically thin crystals

Author(s): Sten Haastrup, Mikkel Strange, Mohnish Pandey, Thorsten Deilmann, Per S Schmidt, Nicki F Hinsche, Morten N Gjerding, Daniele Torelli, Peter M Larsen, Anders C Riis-Jensen, Jakob Gath, Karsten W Jacobsen, Jens Jørgen Mortensen, Thomas Olsen, Kristian S Thygesen
Published in: 2D Materials, Issue 5/4, 2018, Page(s) 042002, ISSN 2053-1583
Publisher: Institute of Physics
DOI: 10.1088/2053-1583/aacfc1

Band structure of MoSTe Janus nanotubes

Author(s): August Edwards Guldberg Mikkelsen; Felix T. Bölle; Kristian Sommer Thygesen; Tejs Vegge; Ivano E. Castelli
Published in: Physical Review Materials, 2021, ISSN 2475-9953
Publisher: American Physical Society
DOI: 10.1103/physrevmaterials.5.014002

Classifying the Electronic and Optical Properties of Janus Monolayers

Author(s): Anders C. Riis-Jensen, Thorsten Deilmann, Thomas Olsen, Kristian S. Thygesen
Published in: ACS Nano, Issue 13/11, 2019, Page(s) 13354-13364, ISSN 1936-0851
Publisher: American Chemical Society
DOI: 10.1021/acsnano.9b06698

High throughput computational screening for 2D ferromagnetic materials: the critical role of anisotropy and local correlations

Author(s): Daniele Torelli, Kristian S Thygesen, Thomas Olsen
Published in: 2D Materials, Issue 6/4, 2019, Page(s) 045018, ISSN 2053-1583
Publisher: Institute of Physics
DOI: 10.1088/2053-1583/ab2c43

Finite-momentum exciton landscape in mono- and bilayer transition metal dichalcogenides

Author(s): Thorsten Deilmann, Kristian Sommer Thygesen
Published in: 2D Materials, Issue 6/3, 2019, Page(s) 035003, ISSN 2053-1583
Publisher: Institute of Physics, IOP Publishing
DOI: 10.1088/2053-1583/ab0e1d

Efficient Charge Separation in 2D Janus van der Waals Structures with Built-in Electric Fields and Intrinsic p–n Doping

Author(s): Anders C. Riis-Jensen, Mohnish Pandey, Kristian S. Thygesen
Published in: The Journal of Physical Chemistry C, Issue 122/43, 2018, Page(s) 24520-24526, ISSN 1932-7447
Publisher: American Chemical Society
DOI: 10.1021/acs.jpcc.8b05792

Important role of screening the electron-hole exchange interaction for the optical properties of molecules near metal surfaces

Author(s): Thorsten Deilmann, Kristian Sommer Thygesen
Published in: Physical Review B, Issue 99/4, 2019, ISSN 2469-9950
Publisher: American Physical Society
DOI: 10.1103/physrevb.99.045133

Spread-balanced Wannier functions: Robust and automatable orbital localization

Author(s): Pietro F. Fontana; Ask Hjorth Larsen; Thomas Olsen; Kristian Sommer Thygesen
Published in: Physical Review Materials, 2021, ISSN 2475-9953
Publisher: APS
DOI: 10.1103/physrevb.104.125140

Stacked Janus Device Concepts: Abrupt pn-Junctions and Cross-Plane Channels

Author(s): Mattias Palsgaard, Tue Gunst, Troels Markussen, Kristian Sommer Thygesen, Mads Brandbyge
Published in: Nano Letters, Issue 18/11, 2018, Page(s) 7275-7281, ISSN 1530-6984
Publisher: American Chemical Society
DOI: 10.1021/acs.nanolett.8b03474

WSe<sub>2</sub> as Transparent Top Gate for Infrared Near-Field Microscopy

Author(s): Niels C. H. Hesp; Mark Kamper Svendsen; Kenji Watanabe; Takashi Taniguchi; Kristian S. Thygesen; Iacopo Torre; Frank H. L. Koppens
Published in: Nano Letters, 2022, ISSN 1530-6984
Publisher: American Chemical Society
DOI: 10.1021/acs.nanolett.2c01658

Engineering covalently bonded 2D layered materials by self-intercalation

Author(s): Xiaoxu Zhao, Peng Song, Chengcai Wang, Anders C. Riis-Jensen, Wei Fu, Ya Deng, Dongyang Wan, Lixing Kang, Shoucong Ning, Jiadong Dan, T. Venkatesan, Zheng Liu, Wu Zhou, Kristian S. Thygesen, Xin Luo, Stephen J. Pennycook, Kian Ping Loh
Published in: Nature, Issue 581/7807, 2020, Page(s) 171-177, ISSN 0028-0836
Publisher: Nature Publishing Group
DOI: 10.1038/s41586-020-2241-9

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