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Strain engineering provides a powerful means to tune the properties of two-dimensional materials. Accordingly, numerous studies have investigated the effect of bi- and uniaxial strain. Yet, the strain fields in many systems such as…
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…
The structural, electronic, and optical properties of metal (Si, Ge, Sn, and Pb) mono- and co-doped anatase TiO$_{2}$ nanotubes are investigated, in order to elucidate their potential for photocatalytic applications. It is found that Si…
Single wall carbon nanotubes (SWCNT) exhibit remarkable optical and electrical properties making them one of the most promising materials for next generation electronic and optoelectronic devices. Their electronic properties strongly depend…
Recently, the successful synthesis of the pentagonal form of PdTe$_{2}$ monolayer (\emph{p}-PdTe$_{2}$) was reported [Liu~\emph{et al.}, Nature Materials \textbf{23}, 1339 (2024)]. In this work, we present an extensive first-principles…
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…
CdTe is the most commercially successful thin-film photovoltaic technology to date. The recent development of Se-alloyed CdSe$_{x}$Te$_{1-x}$ layers in CdTe solar cells has led to higher device efficiencies, due to a lowered bandgap…
We investigate the photoconductance of single-walled carbon nanotube-nanocrystalhybrids. The nanocrystals are bound to the nanotubes via molecular recognition. We find that the photoconductance of the hybrids can be adjusted by the…
When ultrathin metal films are subjected to multiple cycles of rapid melting and resolidification by a ns pulsed laser, spatially correlated interfacial nanostructures can result from a competition among several possible thin film…
This study comprehensively characterizes, with suggested applications, a novel two-dimensional carbon allotrope, C$_{16}$, using Density Functional Theory and machine learning-based molecular dynamics. This nanomaterial is derived from…
The relaxation of twist in elastic filaments often drives conformational changes. We explore this paradigm using all-atom computations and report the formation of novel supercoiled shapes in individual carbon nanotubes (CNTs). Decreasing…
The authors apply first-principles calculations to investigate the interplay between structural, electronic, and magnetic properties of nanostructures composed of narrow nanotubes filled with metallic nanowires. The focus is on the…
We perform extensive density functional theory (DFT) calculations to determine the stability and elementary properties of 4249 previously unexplored monolayer crystals. The monolayers comprise the most stable subset (energy within 0.1…
Systems in which particles can self-assemble into mono- or bilayers can form variety of stable and metastable structures on a nanometer length scale. For this reason confinement has a particularly strong effect on such systems. We discuss…
The ability of metallic nanostructures to confine light at the sub-wavelength scale enables new perspectives and opportunities in the field of nanotechnology. Making use of this unique advantage, nano-optical trapping techniques have been…
We theoretically study the interplay between electrical and mechanical properties of suspended, doubly clamped carbon nanotubes in which charging effects dominate. In this geometry, the capacitance between the nanotube and the gate(s)…
Laser-induced modification of transparent solids by intense femtosecond laser pulses allows fast integration of nanophotonic and nanofluidic devices with controlled optical properties. So far, the local and dynamic nature of the…
We study the effects of nanoscale impurity structures on the local electronic structure of $d_{x^2-y^2}$-wave superconductors. We show that the interplay between the momentum dependence of the superconducting gap, the geometry of the…
Molecular self-assembly is a well-known technique to create highly functional nanostructures on surfaces. Self-assembly on two-dimensional materials is a developing field and has already resulted in the discovery of several rich and…
Cylindrical multishell structure is one of the prevalent atomic arrangements in nanowires. Being multishell, the well-defined atomic periodicity is hardly realized in it because the periodic units of individual shells therein generally do…