arXiv subjects

Carl Emil Mørch Nielsen

Publications and source records attributed to Carl Emil Mørch Nielsen.

4 recordsLinked to original sources

arXiv2026

Effective long-range attraction of moiré excitons under the influence of atomic reconstructions and anisotropic screening

The moiré pattern, which emerges due to a relative rotation between two monolayers of transition metal dichalcogenides, features a long lattice period for small twist angles. The resulting band structure modulation acts as an effective potential for interlayer excitons (IXs), which can realize correlated many-body phenomena. Here, we aim for a material-realistic modelling of the exciton-exciton interaction, taking into account lattice reconstructions and an exciton-exciton potential that incorporates the highly anisotropic screening imposed by the two-dimensional bilayer and the dielectric background. We find strong modifications of the on-site interaction induced by the change of the moiré potential during lattice reconstructions, while for long-range interactions on the length scale of the moiré period, anisotropic dielectric screening leads to a crossover from a repulsive to an attractive interaction. The interaction potential and hopping amplitudes serve as parameters for a Bose-Hubbard model on the moiré lattice, which we use to explain correlated behavior of interlayer excitons.

cond-mat.mtrl-sci↗

arXiv2025

Unconventional bright ground-state excitons in monolayer TiI$_2$ from first-principles calculations

Based on \textit{ab initio} screened configuration interaction calculations we find that TiI$_2$ has a bright exciton ground state and identify two key mechanisms that lead to this unprecedented feature among transition metal dichalcogenides. First, the spin-orbit induced conduction band splitting results in optically allowed spin-alignment for electrons and holes across a significant portion of the Brillouin zone around the $\mathbf{K}$-valley, avoiding band crossings seen in materials like monolayer MoSe$_2$. Second, a sufficiently weak exchange interaction ensures that the bright exciton remains energetically below the dark exciton state. We further show that the bright exciton ground state is stable under various mechanical strains and that trion states (charged excitons) inherit this bright ground state. Our findings are expected to spark further investigation into related materials that bring along the two key features mentioned, as bright ground-state excitons are crucial for applications requiring fast radiative recombination.

cond-mat.mes-hall↗

arXiv2023

Accurate force-field methodology capturing atomic reconstructions in transition metal dichalcogenide moiré systems

In this work, a generalized force-field methodology for the relaxation of large moiré heterostructures is proposed. The force-field parameters are optimized to accurately reproduce the structural degrees of freedom of some computationally manageable cells relaxed using density functional theory. The parameters can then be used to handle large moiré systems. We specialize to the case of 2H-phased twisted transition-metal dichalcogenide homo- and heterobilayers using a combination of the Stillinger-Weber intralayer- and the Kolmogorov-Crespi interlayer-potential. Force-field parameters are developed for all combinations of MX$_2$ for $\text{M}\in\{\text{Mo},\text{W}\}$ and $\text{X}\in\{\text{S},\text{Se},\text{Te}\}$. The results show agreement within 20 meV in terms of band structure between density functional theory and force-field relaxation. Using the relaxed structures, a simplified and systematic scheme for the extraction of the interlayer moiré potential is presented for both R- and H-stacked systems. We show that in-plane and out-of-plane relaxation effects on the moiré potential, which is made both deeper and wider after relaxation, are essential. An interpolation based methodology for the calculation of the interlayer binding energy is also proposed. Finally, we show that atomic reconstruction, which is captured by the force-field method, becomes especially prominent for angles below 4-5$^\circ$, when there is no mismatch in lattice constant between layers.

cond-mat.mtrl-sci↗

arXiv2021

Optical Emission from Light-like and Particle-like Excitons in Monolayer Transition Metal Dichalcogenides

Several monolayer transition metal dichalcogenides (TMDs) are direct band gap semiconductors and potentially efficient emitters in light emitting devices. Photons are emitted when strongly bound excitons decay radiatively, and accurate models of such excitons are important for a full understanding of the emission. Importantly, photons are emitted in directions uniquely determined by the exciton center of mass momentum and with lifetimes determined by the exciton transition matrix element. The exciton band structures of two-dimensional hexagonal materials, including TMDs, are highly unusual with coexisting particle- and light-like bands. The latter is non-analytic with emission selection rules essentially opposite to the particle-like states, but has been ignored in analyses of TMD light emission so far. In the present work, we analyse the temperature and angular dependence of light emission from both exciton species and point out several important consequences of the unique exciton band structure. Within a first-principles Density-Functional-Theory+Bethe-Salpeter-Equation framework, we compute exciton band structures and optical matrix elements for the important TMDs MoS2, MoSe2, WS2, and WSe2. At low temperature, only the particle-like band is populated and our results agree with previous work. However, at slightly elevated temperatures, a significant population of the light-like band leads to modified angular emission patterns and lifetimes. Clear experimental fingerprints are predicted and explained by a simple four-state model incorporating spin-orbit as well as intervalley exchange coupling.

cond-mat.mtrl-sci↗