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Structural and chemical mechanisms governing stability of inorganic Janus nanotubes
Felix Tim Bölle, August E. G. Mikkelsen, Kristian S. Thygesen +2
One-dimensional inorganic nanotubes hold promise for technological applications due to their distinct physical/chemical properties, but so far advancements have been hampered by di…
Two-dimensional Materials with Giant Optical Nonlinearities Near the Theoretical Upper Limit
Alireza Taghizadeh, Kristian S. Thygesen, Thomas G. Pedersen
Nonlinear optical (NLO) phenomena such as harmonic generation, Kerr, and Pockels effects are of great technological importance for lasers, frequency converters, modulators, switche…
Anomalous Non-Hydrogenic Exciton Series in 2D Materials on High- Dielectric Substrates
Anders C. Riis-Jensen, Morten N. Gjerding, Saverio Russo +1
Engineering of the dielectric environment represents a powerful strategy to control the electronic and optical properties of two-dimensional (2D) materials without compromising the…
Towards fully automatized GW band structure calculations: What we can learn from 60.000 self-energy evaluations
Asbjørn Rasmussen, Thorsten Deilmann, Kristian S. Thygesen
We analyze a data set comprising 370 GW band structures composed of 61716 quasiparticle (QP) energies of two-dimensional (2D) materials spanning 14 crystal structures and 52 elemen…
Anisotropic properties of monolayer 2D materials: an overview from the C2DB database
Luca Vannucci, Urko Petralanda, Asbjørn Rasmussen +2
We analyze the occurrence of in-plane anisotropy in the electronic, magnetic, elastic and transport properties of more than one thousand 2D materials from the C2DB database. We ide…
VNCB defect as source of single photon emission from hexagonal boron nitride
A. Sajid, and Kristian S. Thygesen
Single photon emitters in 2D hexagonal boron nitride (hBN) have attracted a considerable attention because of their highly intense, stable, and strain-tunable emission. However, th…