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Molybdenum disulfide is considered as one of the most promising two-dimensional semiconductors for electronic and optoelectronic device applications. So far, the charge transport in monolayer molybdenum disulfide is dominated by extrinsic…
The goal of this paper is to highlight several issues which are most crucial for the understanding of the ``metal-insulator transition'' in two dimensions. We discuss some common problems in interpreting experimental results on high…
Recent reports on the fabrication of phosphorene, i.e., mono- or few-layer black phosphorus, have raised exciting prospects of an outstanding two-dimensional (2D) material that exhibits excellent properties for nanodevice applications. Here…
The metastable 1$T'$ phase of layered transition metal dichalcogenides has recently attracted considerable interest due to electronic properties, possible topological electronic phases and catalytic activity. We report a comprehensive…
First-principles studies of two-dimensional transition metal dichalcogenides have contributed considerably to the understanding of their dielectric, optical, elastic, and vibrational properties. The majority of works to date focus on a…
Although physisorption is a widely occurring mechanism of bonding at the organic/metal interface, contradictory interpretations of this phenomenon are often reported. Photoemission and X-ray absorption spectroscopy investigations of…
Phosphorene, a single atomic layer of black phosphorus, has recently emerged as a new twodimensional (2D) material that holds promise for electronic and photonic technology. Here we experimentally demonstrate that the electronic structure…
Deviations from the perfect atomic arrangements in crystals play an important role in affecting their properties. Similarly, diffusion of such deviations is behind many microstructural changes in solids. However, observation of point defect…
We study the lattice dynamics of iron superconductor FeSe, and address the fundamental question of how important is proper description of fluctuating magnetic moments in metallic systems for phonon dispersion and phonon density of states.…
High-throughput computational screening has emerged as a critical component of materials discovery. Direct density functional theory (DFT) simulation of inorganic materials and molecular transition metal complexes is often used to describe…
We consider a one-dimensional system of electrons interacting via a short-range repulsion and coupled to phonons close to the metal-insulator transition at half filling. We argue that the metal-insulator transition can be described as a…
The concept of low-voltage depletion and accumulation of electron charge in semiconductors, utilized in field-effect transistors (FETs), is one of the cornerstones of current information processing technologies. Spintronics which is based…
Transition-metal dichalcogenides (TMDCs) are important class of two-dimensional (2D) layered materials for electronic and optoelectronic applications, due to their ultimate body thickness, sizable and tunable bandgap, and decent theoretical…
Non-diffusive effects in charge transport become relevant as device sizes and features become comparable to the electronic mean free path. As a model system, we investigate the electric transport around mesoscopic defects in graphene with…
Phosphorene is a promising single elemental two-dimensional layered semiconductor with huge potential for future nanoelectronics and spintronics applications. In this work, we investigated the effect of an organic molecule (benzene) in the…
Polycrystalline samples and single crystals of SmFeAs1-xPxO1-y were synthesized and grown employing different synthesis methods and annealing conditions. Depending on the phosphorus and oxygen content, the samples are either magnetic or…
We present an ab initio approach for the calculation of phonon self-energies and their fluctuation diagnostics, which allows us to identify the electronic processes behind phonon anomalies. Application to the transition-metal-dichalcogenide…
Monolayers of transition metal dichalcogenides (TMDs) have been established in the last years as promising materials for novel optoelectronic devices. However, the performance of such devices is often limited by the dissociation of tightly…
Associating the presence of atomic vacancies to excited-state transport phenomena in two dimensional semiconductors is of emerging interest, and demands detailed understanding of the involved exciton transitions. Here we study the effect of…
Potential applications of monolayer of transition metal dichalcogenides (TMDs) in optoelectronic and flexible devices are under heavy investigation. Although TMDs monolayers are highly robust to external mechanical fields, their electronic…