15 Result(s)
within
Kristian S. Thygesen
English
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Article
Open AccessHigh-throughput computational stacking reveals emergent properties in natural van der Waals bilayers
Stacking of two-dimensional (2D) materials has emerged as a facile strategy for realising exotic quantum states of matter and engineering electronic properties. Yet, developments beyond the proof-of-principle ...
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Article
Open AccessAbsorption versus adsorption: high-throughput computation of impurities in 2D materials
Do** of a two-dimensional (2D) material by impurity atoms occurs via two distinct mechanisms: absorption of the dopants by the 2D crystal or adsorption on its surface. To distinguish the relevant mechanism, ...
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Article
Open AccessTwo-dimensional ferroelectrics from high throughput computational screening
We report a high throughput computational search for two-dimensional ferroelectric materials. The starting point is 252 pyroelectric materials from the computational 2D materials database (C2DB) and from these...
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Open AccessExploring and machine learning structural instabilities in 2D materials
We address the problem of predicting the zero-temperature dynamical stability (DS) of a periodic crystal without computing its full phonon band structure. Here we report the evidence that DS can be inferred wi...
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Open AccessQuantum point defects in 2D materials - the QPOD database
Atomically thin two-dimensional (2D) materials are ideal host systems for quantum defects as they offer easier characterisation, manipulation and read-out of defect states as compared to bulk defects. Here we ...
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Open AccessCombining density functional theory with macroscopic QED for quantum light-matter interactions in 2D materials
A quantitative and predictive theory of quantum light-matter interactions in ultra thin materials involves several fundamental challenges. Any realistic model must simultaneously account for the ultra-confined...
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Open AccessStructural and chemical mechanisms governing stability of inorganic Janus nanotubes
One-dimensional inorganic nanotubes hold promise for technological applications due to their distinct physical/chemical properties, but so far advancements have been hampered by difficulties in producing singl...
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Author Correction: High oscillator strength interlayer excitons in two-dimensional heterostructures for mid-infrared photodetection
A Correction to this paper has been published: https://doi.org/10.1038/s41565-021-00865-9.
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Open AccessTowards fully automated GW band structure calculations: What we can learn from 60.000 self-energy evaluations
We analyze a data set comprising 370 GW band structures of two-dimensional (2D) materials covering 14 different crystal structures and 52 chemical elements. The band structures contain a total of 61716 quasipa...
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Open AccessEdge effects on optically detected magnetic resonance of vacancy defects in hexagonal boron nitride
The chemical and structural nature of defects responsible for quantum emission in hexagonal boron nitride (h-BN) remain unknown. Optically detected magnetic resonance (ODMR) measured from these defects was rep...
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Open AccessA library of ab initio Raman spectra for automated identification of 2D materials
Raman spectroscopy is frequently used to identify composition, structure and layer thickness of 2D materials. Here, we describe an efficient first-principles workflow for calculating resonant first-order Raman...
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Article
Open AccessBeyond the RPA and GW methods with adiabatic xc-kernels for accurate ground state and quasiparticle energies
We review the theory and application of adiabatic exchange–correlation (xc)-kernels for ab initio calculations of ground state energies and quasiparticle excitations within the frameworks of the adiabatic conn...
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Open AccessDissociation of two-dimensional excitons in monolayer WSe2
Two-dimensional (2D) semiconducting materials are promising building blocks for optoelectronic applications, many of which require efficient dissociation of excitons into free electrons and holes. However, the...
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Article
Open AccessBand structure engineered layered metals for low-loss plasmonics
Plasmonics currently faces the problem of seemingly inevitable optical losses occurring in the metallic components that challenges the implementation of essentially any application. In this work, we show that ...
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Open AccessPlasmonic eigenmodes in individual and bow-tie graphene nanotriangles
In classical electrodynamics, nanostructured graphene is commonly modeled by the computationally demanding problem of a three-dimensional conducting film of atomic-scale thickness. Here, we propose an efficien...
