Related papers: Layer-dependent Quasiparticle Electronic Structure…
Interface dipole determines the electronic energy alignment in donor/acceptor interfaces and plays an important role in organic photovoltaics. Here we present a study combining first principles density functional theory (DFT) with…
Epitaxial growth of thin-film heterostructures is generally considered the most successful procedure to obtain interfaces of excellent structural and electronic quality between three-dimensional materials. However, these interfaces can only…
Surfaces are at the frontier of every known solid. They provide versatile supports for functional nanostructures and mediate essential physicochemical processes. Being intimately related with 2D materials, interfaces and atomically thin…
Quasiparticle interference (QPI) imaging is well established to study the low-energy electronic structure in strongly correlated electron materials with unrivalled energy resolution. Yet, being a surface-sensitive technique, the…
Two-dimensional (2D) materials are outstanding platforms for exotic physics and emerging applications by forming interfaces. In order to efficiently take into account the substrate screening in the quasiparticle energies of 2D materials,…
Heterogeneous interfaces are central to many energy-related applications in the nanoscale. From the first-principles electronic structure perspective, one of the outstanding problems is accurately and efficiently calculating how the…
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…
Heterostructures involving graphene and bismuth, with their ability to absorb light over a very wide energy range, are of interest for engineering next-generation opto-electronics. Critical to the technological application of such…
Understanding of degradation mechanisms in polymer:fullerene bulk-heterojunctions on the microscopic level aimed at improving their intrinsic stability is crucial for the breakthrough of organic photovoltaics. These materials are vulnerable…
Photocatalytic and photovoltaic activity depends on the optimal alignment of electronic levels at the molecule/semiconductor interface. Establishing level alignment experimentally is complicated by the uncertain chemical identity of the…
Here, we focus on induced degradation and spatial inhomogeneity of organic photovoltaic devices under different environmental conditions, uncoupled from the influence of a hole-transport (HT) layer. During testing of devices comprising the…
While preserving many of the unusual features of single-layer graphene, few-layer graphene (FLG) provides a richness and flexibility of electronic structure that render this set of materials of great interest for both fundamental studies…
Vertical integration of two-dimensional materials has recently emerged as an exciting method for the design of novel electronic and optoelectronic devices. Using density functional theory, we investigatethe structural and electronic…
Graphene has shown great application opportunities in future nanoelectronic devices due to its outstanding electronic properties. Moreover, its impressive optical properties have been attracting the interest of researchers, and, recently,…
Triphosphides, with a chemical formula of XP$_3$ (X is a group IIIA, IVA, or VA element), have recently attracted much attention due to their great potential in several applications. Here, using density functional theory calculations, we…
Using transmission electron microscopy (TEM) and Z-contrast imaging we have demonstrated elongated nanostructure formation of fullerene derivative [6,6]-phenyl-C61-butyric acid methyl ester (PCBM) within an organic host through annealing.…
The effect of the AlOx barrier thickness on magnetic and morphological properties of Ta/Co/(AlOx)/Alq3/Si hybrid structures was systematically studied by means of atomic force microscopy, SQUID magnetometry and nuclear magnetic resonance…
Two dimensional van der Waals heterostructures (2D are of significant interest due to their intriguing physical properties that are critically defined by the constituent monolayers and their interlayer coupling . However, typical inorganic…
The theoretical design of donor chromophores based on triphenylamine and 2-(1,1-dicyanomethylene)rhodanine (\textbf{DCRD-DCRD-2}) is proposed through structural adaptation with several molecular bridges derived from thiophene that can be…
We present a first-principles study of the electronic structures and properties of ideal (atomically sharp) LaAlO3/SrTiO3 (001) heterointerfaces and their variants such as a new class of quantum well systems. We demonstrate the…