Related papers: Quasiparticle electronic structure of phthalocyani…
Molecule-metal interfaces have a broad range of applications in nanoscale materials science. Accurate characterization of their electronic structures from first-principles is key in understanding material and device properties. The GW…
Understanding quasiparticle band structures of transition metal dichalcogenides (TMDs) is critical for technological advances of these materials for atomic layer electronics and photonics. Although theoretical calculations to date have…
The manipulation of two-dimensional materials via their dielectric environment offers novel opportunities to control electronic as well as optical properties and allows to imprint nanostructures in a non-invasive way. Here we asses the…
Optical and electrical properties of two-dimensional transition metal dichalcogenides (TMDCs) grown by chemical vapor deposition (CVD) are strongly determined by their microstructure. Consequently, the visualization of spatial structural…
Semiconducting transition metal dichalcogenides (TMDs), such as MoSe$_2$ and WSe$_2$, exhibit unique optical and electronic properties. Vertical stacking of layers of one or more TMDs, to create heterostructures, has expanded the fields of…
Integration of semiconducting transition metal dichalcogenides (TMDs) into functional optoelectronic circuitries requires an understanding of the charge transfer across the interface between the TMD and the contacting material. Here, we use…
Increasing demands for renewable sources of energy has been a major driving force for developing efficient thermoelectric materials. Two-dimensional (2D) transition-metal dichalcogenides (TMDC) have emerged as promising candidates for…
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…
Two-dimensional transition metal dichalcogenides (MX2)/metal oxide heterostructures have shown unique physical properties, making them promising materials for various applications ranging from photocatalysis to solar energy conversion.…
Transition metal dichalcogenides (TMDs) are regarded as a possible materials platform for quantum information science and related device applications. In TMD monolayers, the dephasing time and inhomogeneity are crucial parameters for any…
Layered transition metal dichalcogenides (TMDs) offer many attractive features for next-generation low-dimensional device geometries. Due to the practical and fabrication challenges related to in situ methods, the atomistic dynamics that…
First-principle calculations with different exchange-correlation functionals, including LDA, PBE and vdW-DF functional in form of optB88-vdW, have been performed to investigate the electronic and elastic properties of two dimensional…
We present a systematic investigation of molecule-metal interactions for transition-metal phthalocyanines (TMPc, with TM = Fe, Co, Ni, Cu) adsorbed on Ag(100). Scanning tunneling spectroscopy and density functional theory provide insight…
Well-ordered organic molecular layers on oxide surfaces are key for organic electronics. Using a combination of scanning tunneling microscopy (STM) and non-contact atomic force microscopy (nc-AFM) we probe the structures of copper…
We present a comprehensive study of the adsorption behavior of iron phthalocyanine on the low-index crystal faces of silver. By combining measurements of the reciprocal space by means of photoelectron momentum mapping and low energy…
The interfacial charge transfer from the substrate may influence the electronic structure of the epitaxial van der Waals (vdW) monolayers and thus their further technological applications. For instance, the freestanding Sb monolayer in…
Atomically thin transition metal dichalcogenides (TMDs) have distinct opto-electronic properties including enhanced luminescence and high on-off current ratios, which can be further modulated by making more complex TMD heterostructures.…
Low-dimensional (LD) transition metal dichalcogenides (TMDs) in the form of nanoflakes, which consist of one or several layers, are the subject of intensive fundamental and applied research. Due to the size-induced transition from a bulk to…
We analyze the electronic structure and level alignment of transition-metal phthalocyanine (MPc) molecules adsorbed on two-dimensional MoS$_2$ employing density functional theory (DFT) calculations. We develop a procedure for…
With the decrease of the dimensions of electronic devices, the role played by electrical contacts is ever increasing, eventually coming to dominate the overall device volume and total resistance. This is especially problematic for…