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Titanium dioxide is one of the most widely investigated oxides. This is due to its broad range of applications, from catalysis to photocatalysis to photovoltaics. Despite this large interest, many of its bulk properties have been sparsely…
Combining topology and plasmonics paradigms in nanocolloidal systems may enable new means of pre-engineering desired composite material properties. Here we design and realize orientationally ordered assemblies of noble metal nanoparticles…
Colloidal nanoparticles developed as interesting objects to establish two- or three-dimensional super-structures with properties not known from conventional bulk materials. Beyond, the properties can be tuned and quantum effects can be…
The geometrical and electronic structure properties of $<100>$ and $<110>$ silicon nanowires in the absence of surface passivation are studied by means of density-functional calculations. As we have shown in a recent publication [R. Rurali…
Eutectic NiTiO$_3$-TiO$_2$ samples and their H$_2$ reduced Ni-TiO$_2$ samples, where high aspect ratio TiO$_2$ nanostructures are axially decorated with nodular Ni globules, are thoroughly explored to understand their effect in…
Two-dimensional (2D) heterostructures reveal novel physicochemical phenomena at different length scales, that are highly desirable for technological applications. We present a comprehensive density functional theory study of van der Waals…
The photovoltaic effect in the BiFeO3/TiO2 heterostructures can be tuned by epitaxial strain and an electric field in the visible-light region which is manifested by the enhancement of absorption activity in the heterojunction under tensile…
Heterostructure engineering provides an efficient way to obtain several unconventional phases of LaNiO3, which is otherwise paramagnetic, metallic in bulk form. In this work, a new class of short periodic superlattices, consisting of LaNiO3…
Systematic exploration of amorphous ABC heterostructures revealed that nanoscale morphological modifications markedly improved their artificial bulk second-order susceptibility. These amorphous birefringent heterostructures were fabricated…
Bottom up nanowires are attractive for realizing semiconductor devices with extreme heterostructures because strain relaxation through the nanowire sidewalls allows the combination of highly lattice mismatched materials without creating…
The growth and microstructural properties of ternary monolayers of two-dimensional hexagonal materials are examined, including both individual two-dimensional crystalline grains and in-plane heterostructures, multijunctions, or…
Heteroepitaxial strain can be a controlling factor in the lateral dimensions of 1-D nanostructures. Bi nanolines on Si(001) have an atomic structure which involves a large sub-surface reconstruction, resulting in a strong elastic coupling…
The coexistence and coupling of ferroelasticity and magnetic ordering in a single material offers a great opportunity to realize novel devices with multiple tuning knobs. Complex oxides are a particularly promising class of materials to…
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…
A variety of performance demands are being placed on material systems, including desirable mechanical, thermal, electrical, optical, acoustic and flow properties. The purpose of the present article is to review the emerging field of…
Carbon nanotubes are one-dimensional and very narrow. These obvious facts imply that under doping with boron and nitrogen, microscopic doping inhomogeneity is much more important than for bulk semiconductors. We consider the possibility of…
The structural stability, electronic properties and NH$_3$ adsorption properties of pristine, Ti, Zr and F substituted $\alpha$-MoO$_3$ nanostructures are successfully studied using density functional theory with B3LYP/LanL2DZ basis set.…
An optical nanoantenna and adjacent atomic systems are strongly coupled when an excitation is repeatedly exchanged between these subsystems prior to its eventual dissipation into the environment. It remains challenging to reach the strong…
The structural control of silicon nanocrystals is an important technological problem. Typically a distribution of nanocrystal sizes and shapes emerges under the uncontrolled aggregation of smaller clusters. The aim of this computational…
Heterostructures of stacked two-dimensional lattices have shown great promise for engineering novel material properties. As an archetypal example of such a system, the hexagon-shared honeycomb-kagome lattice has been experimentally…