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The interplay of Coulomb and electron-phonon interactions with thermal and quantum fluctuations facilitates rich phase diagrams in two-dimensional electron systems. Layered transition metal dichalcogenides hosting charge, excitonic, spin…
We use the density functional theory and lattice dynamics calculations to investigate the properties of potassium superoxide KO$_2$ in which spin, orbital, and lattice degrees of freedom are interrelated and determine the low-temperature…
Probing phonons, quasi-particle excitations and their coupling has enriched our understanding of these 2D materials and proved to be crucial for developing their potential applications. Here, we report comprehensive temperature, 4-330 K,…
Transition metal dichalcogenides have recently emerged as promising two-dimensional materials with intriguing electronic properties. Existing calculations of intrinsic phonon-limited electronic transport so far have concentrated on the…
Over the last few years, $ab~initio$ methods have become an increasingly popular tool to evaluate intrinsic carrier transport properties in 2D materials. The lack of experimental information, and the progress made in the development of DFT…
Transition metal dichalcogenides (TMDs) are layered materials which show excellent potential for nanoelectronic and optoelectronic applications. However, as many of the exciting features of these materials are controlled by the anharmonic…
Moire superlattices in twisted transition metal dichalcogenide bilayers have emerged as a rich platform for exploring strong correlations using optical spectroscopy. Despite observation of rich Mott-Wigner physics stemming from an interplay…
We study the interplay between strong electron-electron and electron-phonon interactions within a two-orbital molecule coupled to metallic leads, taking into account Holstein-like coupling of a local phonon mode to the molecular charge as…
Electron-phonon(e-ph) interaction in Ca2N monolayer, the first electrene material with two-dimensional(2D) electron gas floating in free space, is expected to be very weak and such a character can be used to design weak-scattering transport…
Although many prototype devices based on two-dimensional (2D) MoS2 have been fabricated and wafer scale growth of 2D MoS2 has been realized, the fundamental nature of 2D MoS2-metal contacts has not been well understood yet. We provide a…
he formation of the optical polaron and bipolaron in two-dimensional (2D) systems are studied in the intermediate electron-phonon coupling regime. The total energies of 2D polaron and bipolaron are calculated by using the Buimistrov-Pekar…
Hybridization effects play a crucial role in determining the electronic properties of hybrid inorganic/organic interfaces. To gain insight into these important interactions, we perform a first-principles study based on hybrid…
Exciton-phonon interactions in transition metal dichalcogenides (TMD) are strong and lead to phenomena such as coherent phonon generation. When stacked and twisted, their properties can be tuned by the twisting angle. In experiments with…
Many monolayer transition metal dichalcogenides, including MoS$_2$, MoSe$_2$, WS$_2$, and WSe$_2$, are direct bandgap two-dimensional (2D) semiconductors with sharp optical resonances at excitonic bound state frequencies. Recent experiments…
Achieving high performance in transition-metal-dichalcogenide-based optoelectronic devices is challenging -- the realization of an efficient electrical contacting scheme should not be obtained at the expense of their optical quality. Here…
Coulomb interaction between electrons lies at the heart of magnetism in solids. In contrast to conventional two-dimensional (2D) systems, electrons in monolayer transition metal dichalcogenides (TMDs) possess coupled spin and valley degrees…
We investigate the spin-nonconserving relaxation channel of excitons by their couplings with phonons in two-dimensional transition metal dichalcogenides using $\textit{ab initio}$ approaches. Combining $\text{GW}$-Bethe-Salpeter equation…
The continuous progress in fabricating low-dimensional systems with large spin-orbit couplings has reached a point in which nowadays materials may display spin-orbit splitting energies ranging from a few to hundreds of meV. This situation…
Unusual optoelectronic properties of diamondoids produce some discrepancies between experiments and the outstanding many-body calculation outputs. Therefore, many theoretical efforts are attracted to resolve these inconsistencies. Here…
Despite the weak nature of interlayer forces in transition metal dichalcogenide (TMD) materials, their properties are highly dependent on the number of layers in the few-layer two-dimensional (2D) limit. Here, we present a combined scanning…