13 Result(s)
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Article
Kristian S. Thygesen
Materials Science
English
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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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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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Reply to: Detectivities of WS2/HfS2 heterojunctions
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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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High oscillator strength interlayer excitons in two-dimensional heterostructures for mid-infrared photodetection
The development of infrared photodetectors is mainly limited by the choice of available materials and the intricate crystal growth process. Moreover, thermally activated carriers in traditional III–V and II–VI...
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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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Nano-imaging of intersubband transitions in van der Waals quantum wells
The science and applications of electronics and optoelectronics have been driven for decades by progress in the growth of semiconducting heterostructures. Many applications in the infrared and terahertz freque...
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Bandgap Engineering of Double Perovskites for One- and Two-photon Water Splitting
Computational screening is becoming increasingly useful in the search for new materials. We are interested in the design of new semiconductors to be used for light harvesting in a photoelectrochemical cell. In...
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Observation of quantum interference in molecular charge transport
As the dimensions of a conductor approach the nanoscale, quantum effects begin to dominate, and it becomes possible to control the conductance through direct manipulation of the electron wavefunction. Such con...
