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The robustness of topological materials against disorder and defects is presumed but has not been demonstrated explicitly in realistic systems. In this work, we use state-of-the-art density functional theory and recursive nonequilibrium…
In this work we use first principles density-functional theory and Bethe-Salpeter equation together with tight-binding based maximally localized wannier functions (MLWF-TB) to investigate the electronic, optical and topological properties…
Using first-principles calculations, we investigate the electronic structures and binding properties of nicotine and caffeine adsorbed on single-walled carbon nanotubes to determine whether CNTs are appropriate for filtering or sensing…
Comparative molecular dynamics simulations of a hexamer cluster of the protic ionic liquid ethylammonium nitrate are performed using density functional theory (DFT) and density functional-based tight binding (DFTB) methods. The focus is on…
While particle beam steering (and in particular, "scraping") in accelerators by bent channeling crystals is an established technique extensively tested at IHEP Protvino and other major high-energy labs, an interesting question is how one…
We demonstrate that encapsulation of atomically thin black phosphorus (BP) by hexagonal boron nitride (h-BN) sheets is very effective for minimizing the interface impurities induced during fabrication of BP channel material for quantum…
We calculate the effects of doping nanostructuration and the patterning of thin films of high-temperature superconductors (HTS) with the aim of optimizing their functionality as sensing materials for resistive transition-edge bolometer…
Many applications for topological insulators (TIs) as well as new phenomena require devices with reduced dimensions. While much progress has been made to realize thin films of TIs with low bulk carrier density, nanostructures have not yet…
Most of the works devoted so far to the electronic band structure of multiwall nanotubes have been restricted to the case where the individual layers have the same helicity. By comparison, much less is known on the electronic properties of…
Nanocomposite matrices of silver/poly(3-hexylthiophene) (P3HT) were prepared in ultrahigh vacuum through vapor-phase co-deposition. Change in microstructure, chemical nature and electronic properties with increasing filler (Ag) content were…
Annotation A carbon nanotubes (CNT) filled polymer nanocomposites with their unique physical, mechanical and electro-optical properties has repeatedly discussed in the literature. The main part of this problem is to obtain high quality…
The electronic and magnetic properties of carbon nanobuds have been investigated using density functional theory. The carbon nanobuds are formed by attaching smaller fullerenes (C20, C28, C36 and C40) of variable size with (5,5) ACNT and…
This study presents a simulation approach for three-dimensional nanotube networks using cubic and tetragonal unit cells to enhance modeling efficiency. A random-walk algorithm was developed to generate these networks, which were analyzed in…
The development of lightweight flex PCBs and nanowire-based thermal interfaces for low-mass, high-performance detector modules are presented. A novel manufacturing approach targeting flex circuits with double-sided pad access, assembled…
Combining high-throughput experiments with machine learning allows quick optimization of parameter spaces towards achieving target properties. In this study, we demonstrate that machine learning, combined with multi-labeled datasets, can…
Nanotube-based systems are good candidates for optical limiting against broadband laser pulses. We explore new routes to improve their limiting performances. We show that the diameter of the nanotubes is a key factor to control the…
Hafnium hydride is a promising material for next-generation nuclear reactors, particularly as control rods for fast fission and shielding in fusion systems. The material's intrinsic brittleness encourages its use in the form of…
We describe both pi-conjugated polymers and semiconducting single-walled carbon nanotubes because of the remarkable similarities in their behavior under photoexcitation. The common themes between these two seemingly different classes of…
Carbon nanotubes play a fundamental role in the rapidly developing field of nanoscience and nanotechnology because of their unique properties and high potential applictions. In this article, the different synthesis method of CNTs are…
We report the production of covalently bonded selenium double-helices within the narrow cavity inside double-wall carbon nanotubes. The double-helix structure, characterized by high-resolution transmission electron microscopy and X-ray…