Controlling light-matter interactions by quantum designed 2D materials

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Publicaciones

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

Autores: Thorsten Deilmann, Kristian Sommer Thygesen
Publicado en: Nano Letters, Edición 18/5, 2018, Página(s) 2984-2989, ISSN 1530-6984
Editor: American Chemical Society
DOI: 10.1021/acs.nanolett.8b00438

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

Autores: A. Sajid, Kristian S. Thygesen, Jeffrey R. Reimers, Michael J. Ford
Publicado en: Communications Physics, Edición 3/1, 2020, ISSN 2399-3650
Editor: Nature Research
DOI: 10.1038/s42005-020-00416-z

Computational Discovery and Experimental Demonstration of Boron Phosphide Ultraviolet Nanoresonators

Autores: Mark K. Svendsen; Hiroshi Sugimoto; Artyom Assadillayev; Daisuke Shima; Minoru Fujii; Kristian S. Thygesen; Søren Raza
Publicado en: Advanced Optical Materials, 2022, ISSN 2195-1071
Editor: Wiley
DOI: 10.1002/adom.202200422

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

Autores: Morten Niklas Gjerding; Thorbjørn Skovhus; Asbjørn Rasmussen; Fabian Bertoldo; Ask Hjorth Larsen; Jens Jørgen Mortensen; Kristian Sommer Thygesen
Publicado en: Computational Materials Science, 2021, ISSN 0927-0256
Editor: Elsevier BV
DOI: 10.1016/j.commatsci.2021.110731

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

Autores: Anders C. Riis-Jensen, Simone Manti, Kristian S. Thygesen
Publicado en: The Journal of Physical Chemistry C, Edición 124/17, 2020, Página(s) 9572-9580, ISSN 1932-7447
Editor: American Chemical Society
DOI: 10.1021/acs.jpcc.0c01286

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

Autores: A Sajid, Kristian S Thygesen
Publicado en: 2D Materials, Edición 7/3, 2020, Página(s) 031007, ISSN 2053-1583
Editor: Institute of Physics
DOI: 10.1088/2053-1583/ab8f61

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

Autores: SAJID ALI; Kristian Sommer Thygesen
Publicado en: Physical Review B, Edición 106, 2022, Página(s) 104108, ISSN 2469-9969
Editor: American Physical Society (APS)
DOI: 10.1103/physrevb.106.104108

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

Autores: Alireza Taghizadeh, Ulrik Leffers, Thomas G. Pedersen, Kristian S. Thygesen
Publicado en: Nature Communications, Edición 11/1, 2020, ISSN 2041-1723
Editor: 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>

Autores: Jinhua Hong; Mark Kamper Svendsen; Masanori Koshino; Thomas Pichler; Hua Xu; Kazu Suenaga; Kristian S. Thygesen
Publicado en: ACS Nano, 2022, ISSN 1936-0851
Editor: American Chemical Society
DOI: 10.1021/acsnano.2c03322

Quantum point defects in 2D materials - the QPOD database

Autores: Fabian Bertoldo; Sajid Ali; Simone Manti; Kristian S. Thygesen
Publicado en: Computational Materials, 2022, ISSN 2057-3960
Editor: 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

Autores: Denys I. Miakota; Raymond R. Unocic; Fabian Bertoldo; Ganesh Ghimire; Sara Engberg; David Geohegan; Kristian S. Thygesen; Stela Canulescu
Publicado en: Nanoscale, 2022, ISSN 2040-3372
Editor: Royal Chemical Society
DOI: 10.1039/d2nr01863b

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

Autores: Asbjørn Rasmussen; Thorsten Deilmann; Kristian Sommer Thygesen
Publicado en: npj Computational Materials, 2021, ISSN 2057-3960
Editor: Springer Nature
DOI: 10.1038/s41524-020-00480-7

Discovering two-dimensional topological insulators from high-throughput computations

Autores: Thomas Olsen, Erik Andersen, Takuya Okugawa, Daniele Torelli, Thorsten Deilmann, Kristian S. Thygesen
Publicado en: Physical Review Materials, Edición 3/2, 2019, ISSN 2475-9953
Editor: Americal Physical Society
DOI: 10.1103/physrevmaterials.3.024005

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

Autores: Luca Vannucci, Urko Petralanda, Asbjørn Rasmussen, Thomas Olsen, Kristian S. Thygesen
Publicado en: Journal of Applied Physics, Edición 128/10, 2020, Página(s) 105101, ISSN 0021-8979
Editor: American Institute of Physics
DOI: 10.1063/5.0021237

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

Autores: 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
Publicado en: Nature Nanotechnology, Edición 15/8, 2020, Página(s) 675-682, ISSN 1748-3387
Editor: Nature Publishing Group
DOI: 10.1038/s41565-020-0717-2

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

Autores: Peder Lyngby; Kristian Sommer Thygesen
Publicado en: Computational Materials, Edición 8, 2022, Página(s) 232, ISSN 2057-3960
Editor: Springer Nature
DOI: 10.48550/arxiv.2206.12159

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

Autores: L. S. R. Cavalcante, M. N. Gjerding, Andrey Chaves, K. S. Thygesen
Publicado en: The Journal of Physical Chemistry C, Edición 123/26, 2019, Página(s) 16373-16379, ISSN 1932-7447
Editor: American Chemical Society
DOI: 10.1021/acs.jpcc.9b04000

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

Autores: Thorsten Deilmann, Kristian Sommer Thygesen
Publicado en: 2D Materials, Edición 5/4, 2018, Página(s) 041007, ISSN 2053-1583
Editor: 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

Autores: M. N. Gjerding, L. S. R. Cavalcante, Andrey Chaves, K. S. Thygesen
Publicado en: The Journal of Physical Chemistry C, 2020, ISSN 1932-7447
Editor: American Chemical Society
DOI: 10.1021/acs.jpcc.0c01635

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

Autores: Mark Kamper Svendsen; Yaniv Kurman; Peter Schmidt; Frank H. L. Koppens; Frank H. L. Koppens; Ido Kaminer; Kristian Sommer Thygesen
Publicado en: Nature Communications, Edición 18, 2021, ISSN 2041-1723
Editor: Nature Publishing Group
DOI: 10.1038/s41467-021-23012-3

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

Autores: 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
Publicado en: Nature Nanotechnology, Edición 13/11, 2018, Página(s) 1035-1041, ISSN 1748-3387
Editor: Nature Publishing Group
DOI: 10.1038/s41565-018-0233-9

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

Autores: 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
Publicado en: ACS Nano, 2021, ISSN 1936-086X
Editor: American Chemical Society
DOI: 10.1021/acsnano.0c08835

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

Autores: Anders C. Riis-Jensen; Morten Niklas Gjerding; Saverio Russo; Kristian Sommer Thygesen
Publicado en: Physical Review B, 2020, ISSN 2469-9969
Editor: APS
DOI: 10.1103/physrevb.102.201402

Structural and chemical mechanisms governing stability of inorganic Janus nanotubes

Autores: Felix T. Bölle; August Edwards Guldberg Mikkelsen; Kristian Sommer Thygesen; Tejs Vegge; Ivano E. Castelli
Publicado en: npj Computational Materials, 2021, ISSN 2057-3960
Editor: Nature Publishing Group
DOI: 10.1038/s41524-021-00505-9

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

Autores: Alireza Taghizadeh; Kristian Sommer Thygesen; Thomas Garm Pedersen
Publicado en: ACS Nano, 2021, ISSN 1936-086X
Editor: American Chemical Society
DOI: 10.1021/acsnano.1c00344

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

Autores: Anders C. Riis-Jensen, Jiong Lu, Kristian S. Thygesen
Publicado en: Physical Review B, Edición 101/12, 2020, ISSN 2469-9950
Editor: American Physical Society
DOI: 10.1103/physrevb.101.121110

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

Autores: 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
Publicado en: 2D Materials, 2021, ISSN 2053-1583
Editor: 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

Autores: Luca Vannucci, Thomas Olsen, Kristian S. Thygesen
Publicado en: Physical Review B, Edición 101/15, 2020, ISSN 2469-9950
Editor: American Physical Society
DOI: 10.1103/PhysRevB.101.155404

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

Autores: Jiban Kangsabanik; Mark Kamper Svendsen; Alireza Taghizadeh; Andrea Crovetto; Kristian S. Thygesen
Publicado en: Journal of American Chemical Society (JACS), 2022, ISSN 0002-7863
Editor: American Chemical Society
DOI: 10.1021/jacs.2c07567

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

Autores: 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
Publicado en: 2D Materials, Edición 5/4, 2018, Página(s) 042002, ISSN 2053-1583
Editor: Institute of Physics
DOI: 10.1088/2053-1583/aacfc1

Band structure of MoSTe Janus nanotubes

Autores: August Edwards Guldberg Mikkelsen; Felix T. Bölle; Kristian Sommer Thygesen; Tejs Vegge; Ivano E. Castelli
Publicado en: Physical Review Materials, 2021, ISSN 2475-9953
Editor: American Physical Society
DOI: 10.1103/physrevmaterials.5.014002

Classifying the Electronic and Optical Properties of Janus Monolayers

Autores: Anders C. Riis-Jensen, Thorsten Deilmann, Thomas Olsen, Kristian S. Thygesen
Publicado en: ACS Nano, Edición 13/11, 2019, Página(s) 13354-13364, ISSN 1936-0851
Editor: American Chemical Society
DOI: 10.1021/acsnano.9b06698

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

Autores: Daniele Torelli, Kristian S Thygesen, Thomas Olsen
Publicado en: 2D Materials, Edición 6/4, 2019, Página(s) 045018, ISSN 2053-1583
Editor: Institute of Physics
DOI: 10.1088/2053-1583/ab2c43

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

Autores: Thorsten Deilmann, Kristian Sommer Thygesen
Publicado en: 2D Materials, Edición 6/3, 2019, Página(s) 035003, ISSN 2053-1583
Editor: 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

Autores: Anders C. Riis-Jensen, Mohnish Pandey, Kristian S. Thygesen
Publicado en: The Journal of Physical Chemistry C, Edición 122/43, 2018, Página(s) 24520-24526, ISSN 1932-7447
Editor: 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

Autores: Thorsten Deilmann, Kristian Sommer Thygesen
Publicado en: Physical Review B, Edición 99/4, 2019, ISSN 2469-9950
Editor: American Physical Society
DOI: 10.1103/physrevb.99.045133

Spread-balanced Wannier functions: Robust and automatable orbital localization

Autores: Pietro F. Fontana; Ask Hjorth Larsen; Thomas Olsen; Kristian Sommer Thygesen
Publicado en: Physical Review Materials, 2021, ISSN 2475-9953
Editor: APS
DOI: 10.1103/physrevb.104.125140

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

Autores: Mattias Palsgaard, Tue Gunst, Troels Markussen, Kristian Sommer Thygesen, Mads Brandbyge
Publicado en: Nano Letters, Edición 18/11, 2018, Página(s) 7275-7281, ISSN 1530-6984
Editor: American Chemical Society
DOI: 10.1021/acs.nanolett.8b03474

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

Autores: Niels C. H. Hesp; Mark Kamper Svendsen; Kenji Watanabe; Takashi Taniguchi; Kristian S. Thygesen; Iacopo Torre; Frank H. L. Koppens
Publicado en: Nano Letters, 2022, ISSN 1530-6984
Editor: American Chemical Society
DOI: 10.1021/acs.nanolett.2c01658

Engineering covalently bonded 2D layered materials by self-intercalation

Autores: 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
Publicado en: Nature, Edición 581/7807, 2020, Página(s) 171-177, ISSN 0028-0836
Editor: Nature Publishing Group
DOI: 10.1038/s41586-020-2241-9

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