Related papers: Long-Range Surface-Assisted Molecule-Molecule Hybr…
We report the demonstration and analysis by combined scanning-tunneling-microscopy and optical microspectroscopy of a 2D phase change experienced by a self-assembled zinc phthalocyanine (ZnPc) monolayer adsorbed on graphene. To probe the…
Organic - inorganic heterostructures (HS) combine the strong light absorption and exciton generation capabilities of organic molecules with the unique excitonic properties of layered transition metal dichalcogenides (TMDs), where the…
Reflection electron energy loss spectroscopy (EELS) in specular and off specular geometry has been employed to study the early stage of the copper phthalocyanine (CuPc) growth on Al (100) substrate. EEL spectroscopy has been a useful tool…
We study exchange couplings in the organic magnets copper(II) phthalocyanine (Cu(II)Pc) and manganese(II) phthalocyanine (Mn(II)Pc) by a combination of Green's function perturbation theory and \textsl{ab initio} density-functional theory…
Molecular materials enable a vast variety of functionalities for novel electronic and spintronic devices. The unique possibility to alter or substitute organic molecules or metallic substrates offers the opportunity to modify and optimize…
The use of opto-thermal molecular energy storage at the nanoscale creates new opportunities for powering future microdevices with flexible synthetic tailorability. Practical application of these molecular materials, however, requires a…
Phase change materials (PCMs) are well-known for their reversible and rapid switching between crystalline and amorphous phases through thermal excitations mediated by strong electrical or laser pulses. This crystal-to-amorphous transition…
The chemical and electronic properties of surfaces and interfaces are important for many technologically relevant processes, be it in information processing, where interfacial electronic properties are crucial for device performance, or in…
The induction of unconventional superconductivity by twisting two layers of graphene a small angle was groundbreaking1, and since then has attracted widespread attention to novel phenomena caused by lattice or angle mismatch between…
Field induced assembly of reconfigurable structures with complex hierarchical configurations has recently become an area of intense research with the promise for exciting applications in programmable self-assembly and nano/microstructure…
We have investigated the structural and electronic properties of phosphorescent planar platinum(II) complexes at the interface of Au(111) with submolecular resolution using combined scanning tunneling microscopy and spectroscopy as well as…
The electronic structure of molecules on metal surfaces is largely determined by hybridization and screening by the substrate electrons. As a result, the energy levels are significantly broadened and molecular properties, such as vibrations…
Engineering the electronic structure of organics through interface manipulation, particularly the interface dipole and the barriers to charge carrier injection, is of essential importance to improved organic devices. This requires the…
We study the modification of the magnetocrystalline anisotropy (MCA) of Co slabs induced by several different conjugated molecular overlayers, i.e., benzene, cyclooctatetraene, naphthalene, pyrene and coronene. We perform first-principles…
Heterostructures composed of pentacene (PEN) molecules and transition metal dichalchogenides (TMDs) are promising materials for small, flexible and lightweight photovoltaic devices and various other optoelectronic applications. The effects…
We develop an effective potential approach for assessing the flow of charge within a two-dimensional donor-acceptor/metal network based on core-level shifts. To do so, we perform both density functional theory (DFT) calculations and x-ray…
Cellulose, as a naturally abundant and biocompatible material, is still gaining interest due to its high potential for functionalization. This makes cellulose a promising candidate for replacing plastics. Understanding how cellulose…
Iron phthalocyanine (FePc) is a molecular semiconductor whose building blocks are one-dimensional ferromagnetic chains. We show that its optical and magnetic properties are controlled by the growth strategy, obtaining extremely high…
Understanding the atomic-scale structure and dynamics of amorphous oxide surfaces is essential for interpreting their chemical reactivity, mechanical stability, and interfacial behavior, yet direct experimental characterization remains…
A general polarizable embedded (PE) quantum mechanics/molecular mechanics scheme for periodic systems is presented, describing mutual polarization of the two subsystems. The QM system, described with density functional theory (DFT), is…