CAMD Publications

Absorption versus adsorption

Davidsson, Joel ; Bertoldo, Fabian ; Thygesen, Kristian S. ; Armiento, Rickard
in: npj 2D Materials and Applications, vol: 7, issue: 1

Type: Journal article (Peer reviewed)

Status: Published | Year: 2023 | DOI: https://doi.org/10.1038/s41699-023-00380-6

Abundance of second order topology in C₃symmetric two-dimensional insulators

Sødequist, Joachim ; Petralanda, Urko ; Olsen, Thomas
in: 2D materials, vol: 10

Type: Journal article (Peer reviewed)

Status: Published | Year: 2023 | DOI: https://doi.org/10.1088/2053-1583/ac9fe2

A Group-Theoretic Approach to the Origin of Chirality-Induced Spin-Selectivity in Nonmagnetic Molecular Junctions

Dednam, W. ; García-Blázquez, M. A. ; Zotti, Linda A. ; Lombardi, E. B. ; Sabater, C. ; Pakdel, S. ; Palacios, J. J.
in: ACS Nano, vol: 17, issue: 7, pages: 6452-6465

Type: Journal article (Peer reviewed)

Status: Published | Year: 2023 | DOI: https://doi.org/10.1021/acsnano.2c11410

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, Moritz ; Sajid, Ali ; Iles-Smith, Jake ; Hötger, Alexander ; Miakota, Denys I ; Svendsen, Mark K ; Kastl, Christoph ; Canulescu, Stela ; Xiao, Sanshui ; Wubs, Martijn ; Thygesen, Kristian S ; Holleitner, Alexander W ; Stenger, Nicolas
in: Nanoscale, vol: 2023

Type: Journal article (Peer reviewed)

Status: Published | Year: 2023 | DOI: https://doi.org/10.1039/d3nr01511d

Enriching Surface-Accessible CO₂ in the Zero-Gap Anion-Exchange-Membrane-Based CO₂Electrolyzer

Xu, Qiucheng ; Xu, Aoni ; Garg, Sahil ; Moss, Asger ; Chorkendorff, Ib ; Bligaard, Thomas ; Seger, Brian
in: Angewandte Chemie International Edition, vol: 62, issue: 3

Type: Journal article (Peer reviewed)

Status: Published | Year: 2023 | DOI: https://doi.org/10.1002/anie.202214383

Enriching Surface‐Accessible CO₂ in the Zero‐Gap Anion‐Exchange‐Membrane‐Based CO₂ Electrolyzer

Xu, Qiucheng ; Xu, Aoni ; Garg, Sahil ; Moss, Asger ; Chorkendorff, Ib ; Bligaard, Thomas ; Seger, Brian
in: Angewandte Chemie, vol: 135, issue: 3

Type: Journal article (Peer reviewed)

Status: Published | Year: 2023 | DOI: https://doi.org/10.1002/ange.202214383

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

Nilsson, F. ; Kuisma, M. ; Pakdel, S. ; Thygesen, K. S.
in: Journal of Physical Chemistry Letters, vol: 14, issue: 9, pages: 2277-2283

Type: Journal article (Peer reviewed)

Status: Published | Year: 2023 | DOI: https://doi.org/10.1021/acs.jpclett.3c00090

Exciton superfluidity in two-dimensional heterostructures from first principles

Højlund, Rune ; Grovn, Emil ; Pakdel, Sahar ; Thygesen, Kristian S. ; Nilsson, Fredrik
in: Physical Review B, vol: 108, issue: 1

Type: Journal article (Peer reviewed)

Status: Published | Year: 2023 | DOI: https://doi.org/10.1103/PhysRevB.108.014506

Exploring and machine learning structural instabilities in 2D materials

Manti, Simone ; Svendsen, Mark Kamper ; Knøsgaard, Nikolaj R. ; Lyngby, Peder M. ; Thygesen, Kristian S.
in: npj Computational Materials, vol: 9, issue: 1

Type: Journal article (Peer reviewed)

Status: Published | Year: 2023 | DOI: https://doi.org/10.1038/s41524-023-00977-x

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

Moustafa, Hadeel ; Lyngby, Peder Meisner ; Mortensen, Jens Jørgen ; Thygesen, Kristian S. ; Jacobsen, Karsten W.
in: Physical Review Materials, vol: 7, issue: 1

Type: Journal article (Peer reviewed)

Status: Published | Year: 2023 | DOI: https://doi.org/10.1103/PhysRevMaterials.7.014007

Link between interlayer hybridization and ultrafast charge transfer in WS₂-graphene heterostructures

Hofmann, Niklas ; Weigl, Leonard ; Gradl, Johannes ; Mishra, Neeraj ; Orlandini, Giorgio ; Forti, Stiven ; Coletti, Camilla ; Latini, Simone ; Xian, Lede ; Rubio, Angel ; Paredes, Dilan Perez ; Causin, Raul Perea ; Brem, Samuel ; Malic, Ermin ; Gierz, Isabella
in: 2D materials, vol: 10, issue: 3

Type: Journal article (Peer reviewed)

Status: Published | Year: 2023 | DOI: https://doi.org/10.1088/2053-1583/acdaab

Machine-learning-enabled optimization of atomic structures using atoms with fractional existence

Larsen, Casper ; Kaappa, Sami ; Vishart, Andreas Lynge ; Bligaard, Thomas ; Jacobsen, Karsten Wedel
in: Physical Review B, vol: 107, issue: 21

Type: Journal article (Peer reviewed)

Status: Published | Year: 2023 | DOI: https://doi.org/10.1103/PhysRevB.107.214101

Mechanistic Insights into Aldehyde Production from Electrochemical CO₂ Reduction on CuAg Alloy via Operando X-ray Measurements

Qiao, Yu ; Kastlunger, Georg ; Davis, Ryan C. ; Rodriguez, Carlos Andrés Girón ; Vishart, Andreas ; Deng, Wanyu ; Xu, Qiucheng ; Li, Shaofeng ; Benedek, Peter ; Chen, Junjie ; Schröder, Johanna ; Perryman, Joseph ; Lee, Dong Un ; Jaramillo, Thomas F. ; Chorkendorff, Ib ; Seger, Brian
in: ACS Catalysis, vol: 13, pages: 9379-9391

Type: Journal article (Peer reviewed)

Status: Published | Year: 2023 | DOI: https://doi.org/10.1021/acscatal.3c01009

Molybdenum Disulfide Nanoribbons with Enhanced Edge Nonlinear Response and Photoresponsivity

Ghimire, Ganesh ; Ulaganathan, Rajesh ; Tempez, Agnes ; Ilchenko, Oleksii ; Unocic, Raymond ; Heske, Julian ; Miakota, Denys Igorevich ; Cheng, Xiang ; Chaigneau, Marc ; Booth, Tim ; Bøggild, Peter ; Thygesen, Kristian Sommer ; Geohegan, David B. ; Canulescu, Stela
in: Advanced Materials, vol: 35, issue: 31

Type: Journal article (Peer reviewed)

Status: Published | Year: 2023 | DOI: https://doi.org/10.1002/adma.202302469

On the role of Zr to facilitate the synthesis of diesel and jet fuel range intermediates from biomass-derived carbonyl compounds over aluminum phosphate

Fang, Wenting ; Liu, Sihang ; Schill, Leonhard ; Kubus, Mariusz ; Bligaard, Thomas ; Riisager, Anders
in: Applied Catalysis B: Environmental, vol: 320

Type: Journal article (Peer reviewed)

Status: Published | Year: 2023 | DOI: https://doi.org/10.1016/j.apcatb.2022.121936

Optical excitations in 2D semiconductors

Deilmann, Thorsten ; Rohlfing, Michael ; Thygesen, Kristian Sommer
in: Electronic Structure, vol: 5, issue: 3

Type: Journal article (Peer reviewed)

Status: Published | Year: 2023 | DOI: https://doi.org/10.1088/2516-1075/ace86c

Plane wave implementation of the magnetic force theorem for magnetic exchange constants

Durhuus, Frederik L. ; Skovhus, Thorbjørn ; Olsen, Thomas
in: Journal of Physics Condensed Matter, vol: 35, issue: 10

Type: Journal article (Peer reviewed)

Status: Published | Year: 2023 | DOI: https://doi.org/10.1088/1361-648X/acab4b

Polarization switching induced by domain wall sliding in two-dimensional ferroelectric monochalcogenides

Petralanda, Urko ; Olsen, Thomas
in: 2D materials, vol: 10

Type: Journal article (Peer reviewed)

Status: Published | Year: 2023 | DOI: https://doi.org/10.1088/2053-1583/ac94e0

Reconstructing the exit wave of 2D materials in high-resolution transmission electron microscopy using machine learning

Leth Larsen, Matthew Helmi ; Dahl, Frederik ; Hansen, Lars P ; Barton, Bastian ; Kisielowski, Christian ; Helveg, Stig ; Winther, Ole ; Hansen, Thomas W. ; Schiøtz, Jakob
in: Ultramicroscopy, vol: 243

Type: Journal article (Peer reviewed)

Status: Published | Year: 2023 | DOI: https://doi.org/10.1016/j.ultramic.2022.113641

Time-based Chern number in periodically driven systems in the adiabatic limit

Lu, I. Te ; Shin, Dongbin ; De Giovannini, Umberto ; Hübener, Hannes ; Zhang, Jin ; Latini, Simone ; Rubio, Angel
in: Physical Review Research, vol: 5, issue: 1

Type: Journal article (Peer reviewed)

Status: Published | Year: 2023 | DOI: https://doi.org/10.1103/PhysRevResearch.5.013081

Two-dimensional ferroelectrics from high throughput computational screening

Kruse, Mads ; Petralanda, Urko ; Gjerding, Morten N. ; Jacobsen, Karsten W. ; Thygesen, Kristian S. ; Olsen, Thomas
in: npj Computational Materials, vol: 9, issue: 1

Type: Journal article (Peer reviewed)

Status: Published | Year: 2023 | DOI: https://doi.org/10.1038/s41524-023-00999-5

Two-Dimensional Layered Structures of Group-V Elements as Transparent Conductors

Behera, Gurudayal ; Kangsabanik, Jiban ; Chakraborty, Brahmananda ; Balasubramaniam, K. R. ; Alam, Aftab
in: Physical Review Applied, vol: 19, issue: 5

Type: Journal article (Peer reviewed)

Status: Published | Year: 2023 | DOI: https://doi.org/10.1103/PhysRevApplied.19.054068

Type II multiferroic order in two-dimensional transition metal halides from first principles spin-spiral calculations

Sødequist, Joachim ; Olsen, Thomas
in: 2D materials, vol: 10, issue: 3

Type: Journal article (Peer reviewed)

Status: Published | Year: 2023 | DOI: https://doi.org/10.1088/2053-1583/acd4d0

A Career in Catalysis

Medford, Andrew J. ; Moses, Poul Georg ; Jacobsen, Karsten Wedel ; Peterson, Andrew A.
in: ACS Catalysis, vol: 12, issue: 15, pages: 9679-9689

Type: Review (Peer reviewed)

Status: Published | Year: 2022 | DOI: https://doi.org/10.1021/acscatal.2c02217

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

Miakota, Denys I. ; Unocic, Raymond R. ; Bertoldo, Fabian ; Ghimire, Ganesh ; Engberg, Sara ; Geohegan, David ; Thygesen, Kristian S. ; Canulescu, Stela
in: Nanoscale, vol: 14, issue: 26, pages: 9485-9497

Type: Journal article (Peer reviewed)

Status: Published | Year: 2022 | DOI: https://doi.org/10.1039/d2nr01863b

Approaches to Monitoring Structural Modification Using In Situ Electron Microscopy

Hansen, Thomas W. ; Lomholdt, William Bang ; Larsen, Matthew Helmi ; Valencia, Cuauhtémoc Núñez ; Kling, Jens ; Kelly, Daniel ; Liu, Pei ; Schiøtz, Jakob
Presented at: Microscopy & Microanalysis 2022

Type: Conference abstract for conference (Peer reviewed)

Status: Published | Year: 2022

Computational Discovery and Experimental Demonstration of Boron Phosphide Ultraviolet Nanoresonators

Svendsen, Mark K. ; Sugimoto, Hiroshi ; Assadillayev, Artyom ; Shima, Daisuke ; Fujii, Minoru ; Thygesen, Kristian S. ; Raza, Søren
in: Advanced Optical Materials, vol: 10, issue: 16

Type: Journal article (Peer reviewed)

Status: Published | Year: 2022 | DOI: https://doi.org/10.1002/adom.202200422

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

Moustafa, Hadeel ; Larsen, Peter Mahler ; Gjerding, Morten N. ; Mortensen, Jens Jørgen ; Thygesen, Kristian S. ; Jacobsen, Karsten W.
in: Physical Review Materials, vol: 6, issue: 6

Type: Journal article (Peer reviewed)

Status: Published | Year: 2022 | DOI: https://doi.org/10.1103/PhysRevMaterials.6.064202

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

Fischer, Moritz ; Caridad, Jose ; Sajid, Ali ; Ghaderzadeh, Sadegh ; Ghorbani-Asl, Madhi ; Gammelgaard, Lene ; Bøggild, Peter ; Thygesen, Kristian Sommer ; Krasheninnikov, Arkady V. ; Xiao, Sanshui ; Wubs, Martijn ; Leitherer-Stenger, Nicolas
Presented at: Quantum Nanophotonics 2021

Type: Conference abstract for conference (Peer reviewed)

Status: Published | Year: 2022

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

Elattar, Amr ; Kangsabanik, Jiban ; Nakao, Kodai ; Tsutsumi, Kosei ; Suzuki, Hiroo ; Nishikawa, Takeshi ; Thygesen, Kristian S. ; Hayashi, Yasuhiko
in: Materials Chemistry Frontiers, vol: 6, pages: 2690-2702

Type: Journal article (Peer reviewed)

Status: Published | Year: 2022 | DOI: https://doi.org/10.1039/d2qm00491g

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

Lyngby, Peder ; Thygesen, Kristian Sommer
in: npj Computational Materials, vol: 8

Type: Journal article (Peer reviewed)

Status: Published | Year: 2022 | DOI: https://doi.org/10.1038/s41524-022-00923-3

Disorder-mediated quenching of magnetization in NbVTiAl

Rani, Deepika ; Kangsabanik, Jiban ; Suresh, K. G. ; Alam, Aftab
in: Journal of Magnetism and Magnetic Materials, vol: 551

Type: Journal article (Peer reviewed)

Status: Published | Year: 2022 | DOI: https://doi.org/10.1016/j.jmmm.2022.169124

Formation of Defects in MoS₂ during Data Acquisition of High-resolution Transmission Electron Microscopy

Valencia, Cuauhtémoc Nuñez ; Leth Larsen, Matthew Helmi ; Lomholdt, William Bang ; Kelly, Daniel ; Schiøtz, Jakob ; Hansen, Thomas Willum
in: Microscopy and Microanalysis, vol: 28, issue: S1, pages: 2192-2193
Presented at: Microscopy & Microanalysis 2022

Type: Conference abstract in journal (Peer reviewed)

Status: Published | Year: 2022 | DOI: https://doi.org/10.1017/S1431927622008467

Hot-Carrier Transfer across a Nanoparticle-Molecule Junction

Fojt, Jakub ; Rossi, Tuomas P. ; Kuisma, Mikael ; Erhart, Paul
in: Nano Letters, vol: 22, issue: 21, pages: 8786–8792

Type: Journal article (Peer reviewed)

Status: Published | Year: 2022 | DOI: https://doi.org/10.1021/acs.nanolett.2c02327

Indirect Band Gap Semiconductors for Thin-Film Photovoltaics

Kangsabanik, Jiban ; Svendsen, Mark Kamper ; Taghizadeh, Alireza ; Crovetto, Andrea ; Thygesen, Kristian S.
in: Journal of the American Chemical Society, vol: 144, issue: 43, pages: 19872-19883

Type: Journal article (Peer reviewed)

Status: Published | Year: 2022 | DOI: https://doi.org/10.1021/jacs.2c07567

Influence of static correlation on the magnon dynamics of an itinerant ferromagnet with competing exchange interactions

Skovhus, Thorbjørn ; Olsen, Thomas ; Rønnow, Henrik M.
in: Physical Review Materials, vol: 6, issue: 5

Type: Journal article (Peer reviewed)

Status: Published | Year: 2022 | DOI: https://doi.org/10.1103/PhysRevMaterials.6.054402

Interpretability of Low-Dose HRTEM Images of Supported Metal Nanoparticles

Lomholdt, William Bang ; Leth Larsen, Matthew Helmi ; Núñez Valencia, Cuauhtémoc ; Liu, Pei ; Kelly, Daniel ; Schiøtz, Jakob ; Hansen, Thomas Willum
in: Microscopy and Microanalysis, vol: 28, issue: S1, pages: 2152-2154
Presented at: Microscopy & Microanalysis 2022

Type: Conference abstract in journal (Peer reviewed)

Status: Published | Year: 2022 | DOI: https://doi.org/10.1017/S1431927622008339

(Invited) Selenium as a Top-Cell Absorber Candidate for Tandem Photoelectrochemical Stacks

Nielsen, Rasmus ; Youngman, Tomas ; Crovetto, Andrea ; Seger, Brian ; Hansen, Ole ; Mustafa, Hadeel ; Levcenco, Sergiu ; Hempel, Hannes ; Olsen, Thomas ; Chorkendorff, Ib ; Unold, Thomas ; Vesborg, Peter
part of: ECS Meeting Abstracts, 2022

Type: Conference abstract in proceedings (Peer reviewed)

Status: Published | Year: 2022 | DOI: https://doi.org/10.1149/MA2022-02481802mtgabs

Large-scale Automated Analysis of High-Resolution Transmission Electron Microscopy Data Assisted by Deep Learning Neural Networks

Leth Larsen, Matthew Helmi ; Nuñez Valencia, Cuauhtémoc ; Lomholdt, William Bang ; Kelly, Daniel ; Liu, Pei ; Wagner, Jakob Birkedal ; Winther, Ole ; Hansen, Thomas Willum ; Schiøtz, Jakob
in: Microscopy and Microanalysis, vol: 28, issue: S1, pages: 2984-2986

Type: Conference abstract in journal (Peer reviewed)

Status: Published | Year: 2022 | DOI: https://doi.org/10.1017/S1431927622011187

Laser-assisted Synthesis of 2D Quantum Materials and Heterostructures

Miakota, Denys Igorevich ; Ghimire, Ganesh ; Bertoldo, Fabian Felix ; Ulaganatan, R. ; Unocic, Raymond ; Geohegan, David B. ; Schou, Jørgen ; Thygesen, Kristian Sommer ; Canulescu, Stela
Presented at: 16^th International Conference on Laser Ablation

Type: Conference abstract for conference (Peer reviewed)

Status: Published | Year: 2022

Low-temperature spectroscopy of single-photon emitters in irradiation-engineered hexagonal boron nitride

Fischer, Moritz ; Sajid, Ali ; Hötger, Alexander ; Thygesen, Kristian Sommer ; Xiao, Sanshui ; Wubs, Martijn ; Holleitner, Alexander ; Leitherer-Stenger, Nicolas
Presented at: Conference on Lasers and Electro-Optics Pacific Rim 2022

Type: Conference abstract for conference (Peer reviewed)

Status: Published | Year: 2022

Machine-Learning Assisted Exit-wave Reconstruction for Quantitative Feature Extraction

Leth larsen, Matthew Helmi ; Dahl, Frederik ; Nielsen, David Christoffer Bisp ; Hansen, Lars Pilsgaard ; Barton, Bastian ; Kisielowski, Christian ; Winther, Ole ; Hansen, Thomas W. ; Helveg, Stig ; Schiøtz, Jakob
in: Microscopy and Microanalysis, vol: 28, issue: S1, pages: 2222-2224

Type: Journal article (Peer reviewed)

Status: Published | Year: 2022 | DOI: https://doi.org/10.1017/S1431927622008571

Magnons in antiferromagnetic bcc Cr and Cr₂O₃ from time-dependent density functional theory

Skovhus, Thorbjørn ; Olsen, Thomas
in: Physical Review B, vol: 106, issue: 8

Type: Journal article (Peer reviewed)

Status: Published | Year: 2022 | DOI: https://doi.org/10.1103/PhysRevB.106.085131

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

Hong, Jinhua ; Svendsen, Mark Kamper ; Koshino, Masanori ; Pichler, Thomas ; Xu, Hua ; Suenaga, Kazu ; Thygesen, Kristian S.
in: ACS Nano, vol: 16, issue: 8, pages: 12328-12337

Type: Journal article (Peer reviewed)

Status: Published | Year: 2022 | DOI: https://doi.org/10.1021/acsnano.2c03322

Numerical quality control for DFT-based materials databases

Carbogno, Christian ; Thygesen, Kristian Sommer ; Bieniek, Björn ; Draxl, Claudia ; Ghiringhelli, Luca M. ; Gulans, Andris ; Hofmann, Oliver T. ; Jacobsen, Karsten W. ; Lubeck, Sven ; Mortensen, Jens Jørgen ; Strange, Mikkel ; Wruss, Elisabeth ; Scheffler, Matthias
in: npj Computational Materials, vol: 8

Type: Journal article (Peer reviewed)

Status: Published | Year: 2022 | DOI: https://doi.org/10.1038/s41524-022-00744-4

Origin of photovoltaic losses in selenium solar cells with open-circuit voltages approaching 1 V

Nielsen, Rasmus ; Youngman, Tomas H. ; Moustafa, Hadeel ; Levcenco, Sergiu ; Hempel, Hannes ; Crovetto, Andrea ; Olsen, Thomas ; Hansen, Ole ; Chorkendorff, Ib ; Unold, Thomas ; Vesborg, Peter C. K.
in: Journal of Materials Chemistry A, vol: 10, pages: 24199-24207

Type: Journal article (Peer reviewed)

Status: Published | Year: 2022 | DOI: https://doi.org/10.1039/d2ta07729a

Photoluminescence excitation spectroscopy of luminescent centres in hexagonal boron nitride

Fischer, Moritz ; Ali, Sajid ; Hötger, Alexander ; Iles-Smith, Jake ; Thygesen, Kristian Sommer ; Wubs, Martijn ; Holleitner, Alexander ; Leitherer-Stenger, Nicolas
Presented at: National Optics Congress

Type: Poster

Status: Published | Year: 2022

Quantum point defects in 2D materials - the QPOD database

Bertoldo, Fabian ; Ali, Sajid ; Manti, Simone ; Thygesen, Kristian S.
in: npj Computational Materials, vol: 8

Type: Journal article (Peer reviewed)

Status: Published | Year: 2022 | DOI: https://doi.org/10.1038/s41524-022-00730-w

Reply to: Detectivities of WS2/HfS2 heterojunctions

Lukman, Steven ; Ding, Lu ; Xu, Lei ; Tao, Ye ; Riis-Jensen, Anders C. ; Zhang, Gang ; Wu, Qingyang Steve ; Yang, Ming ; Luo, Sheng ; Hsu, Chuanghan ; Yao, Liangzi ; Liang, Gengchiau ; Lin, Hsin ; Zhang, Yong-Wei ; Thygesen, Kristian S. ; Wang, Qi Jie ; Feng, Yuanping ; Teng, Jinghua
in: Nature Nanotechnology, vol: 17, pages: 220-221

Type: Journal article (Peer reviewed)

Status: Published | Year: 2022 | DOI: https://doi.org/10.1038/s41565-022-01077-5