Silicon and III-V compound nanotubes: structural and electronic properties

Unusual physical properties of single-wall carbon nanotubes have started a search for similar tubular structures of other elements. In this paper, we present a theoretical analysis of single-wall nanotubes of silicon and group III-V compounds. Starting from precursor graphene-like structures we investigated the stability, energetics and electronic structure of zigzag and armchair tubes using first-principles pseudopotential plane wave method and finite temperature ab-initio molecular dynamics calculations. We showed that (n,0) zigzag and (n,n) armchair nanotubes of silicon having n > 6 are stable but those with n < 6 can be stabilized by internal or external adsorption of transition metal elements. Some of these tubes have magnetic ground state leading to spintronic properties. We also examined the stability of nanotubes under radial and axial deformation. Owing to the weakness of radial restoring force, stable Si nanotubes are radially soft. Undeformed zigzag nanotubes are found to be metallic for 6 < n < 11 due to curvature effect; but a gap starts to open for n > 12. Furthermore, we identified stable tubular structures formed by stacking of Si polygons. We found AlP, GaAs, and GaN (8,0) single-wall nanotubes stable and semiconducting. Our results are compared with those of single-wall carbon nanotubes.Comment: 11 pages, 10 figure

Tuning Electronic Properties of Monolayer Hexagonal Boron Phosphide with Group III-IV-V Dopants

An extensive study on doping of two-dimensional (2D) hexagonal boron phosphide (h-BP) which is a direct band gap semiconductor was performed by using ab initio methods based on spin-polarized density functional theory. The interaction of group III-IV-V elements with h-BP is explored, considering both adsorption and substitution cases, and the resulting structural and electronic properties are examined. The variation of adsorption (substitution) energies and band gap values are systematically analyzed and trends are identified. Upon adsorption, the most of the elements bound on top of P atom forming dumbbell geometry which generates characteristic spin-polarized impurity states. The substitution of B or P by group III-IV-V elements can produce extra electrons/holes which lead to n-type and p-type doping for adequate cases. Additionally, doping can further generate impurity resonant states. Functionalization of h-BP with adatoms can tune the electronic structure and would be useful for nanoelectronic applications in low-dimensions. © 2017 American Chemical Society

Synthesis of colloidal 2D/3D MoS2 nanostructures by pulsed laser ablation in an organic liquid environment

Two-dimensional MoS2 nanosheets (2D MoS2 NS) and fullerene-like MoS2 nanostructures (3D MoS2 NS) with varying sizes are synthesized by nanosecond laser ablation of hexagonal crystalline 2H-MoS2 powder in organic solution (methanol). Structural, chemical, and optical properties of MoS2 NS are characterized by optical microscopy, scanning electron microscopy, transmission electron microscopy, X-ray diffraction, and Raman and UV-vis-near infrared absorption spectroscopy techniques. Results of the structural analysis show that the obtained MoS2 NS mainly present a layered morphology from micrometer to nanometer sized surface area. Detailed analysis of the product also proves the existence of inorganic polyhedral fullerene-like 3D MoS2 NS generated by pulsed laser ablation in methanol. The possible factors which may lead to formation of both 2D and 3D MoS2 NS in methanol are examined by ab initio calculations and shown to correlate with vacancy formation. The hexagonal crystalline structure of MoS2 NS was determined by XRD analysis. In Raman spectroscopy, the peaks at 380.33 and 405.79 cm-1 corresponding to the E1 2g and A1g phonon modes of MoS2 were clearly observed. The colloidal MoS2 NS solution presents broadband absorption edge tailoring from the UV region to the NIR region. Investigations of MoS2 NS show that the one-step physical process of pulsed laser ablation-bulk MoS2 powder interaction in organic solution opens doors to the formation of two scaled micrometer- and nanometer-sized layered and fullerene-like morphology MoS2 structures. © 2014 American Chemical Society

Theoretical study of Ga-based nanowires and the interaction of Ga with single-wall carbon nanotubes

Gallium displays physical properties which can make it a potential element to produce metallic nanowires and high-conducting interconnects in nanoelectronics. Using first-principles pseudopotential plane method we showed that Ga can form stable metallic linear and zigzag monatomic chain structures. The interaction between individual Ga atom and single-wall carbon nanotube (SWNT) leads to a chemisorption bond involving charge transfer. Doping of SWNT with Ga atom gives rise to donor states. Owing to a significant interaction between individual Ga atom and SWNT, continuous Ga coverage of the tube can be achieved. Ga nanowires produced by the coating of carbon nanotube templates are found to be stable and high conducting.Comment: 8 pages, 8 figure

Ab initio study of hydrogenic effective mass impurities in Si nanowires

The effect of B and P dopants on the band structure of Si nanowires is studied using electronic structure calculations based on density functional theory. At low concentrations a dispersionless band is formed, clearly distinguishable from the valence and conduction bands. Although this band is evidently induced by the dopant impurity, it turns out to have purely Si character. These results can be rigorously analyzed in the framework of effective mass theory. In the process we resolve some common misconceptions about the physics of hydrogenic shallow impurities, which can be more clearly elucidated in the case of nanowires than would be possible for bulk Si. We also show the importance of correctly describing the effect of dielectric confinement, which is not included in traditional electronic structure calculations, by comparing the obtained results with those of G0W0 calculations. � 2017 IOP Publishing Ltd

DFT Study of Planar Boron Sheets: A New Template for Hydrogen Storage

We study the hydrogen storage properties of planar boron sheets and compare them to those of graphene. The binding of molecular hydrogen to the boron sheet (0.05 eV) is stronger than that to graphene. We find that dispersion of alkali metal (AM = Li, Na, and K) atoms onto the boron sheet markedly increases hydrogen binding energies and storage capacities. The unique structure of the boron sheet presents a template for creating a stable lattice of strongly bonded metal atoms with a large nearest neighbor distance. In contrast, AM atoms dispersed on graphene tend to cluster to form a bulk metal. In particular the boron-Li system is found to be a good candidate for hydrogen storage purposes. In the fully loaded case this compound can contain up to 10.7 wt. % molecular hydrogen with an average binding energy of 0.15 eV/H2.Comment: 19 pages, 7 figures, and 3 table

Mechanical and Electronic Properties of MoS2_2 Nanoribbons and Their Defects

We present our study on atomic, electronic, magnetic and phonon properties of one dimensional honeycomb structure of molybdenum disulfide (MoS$_2$) using first-principles plane wave method. Calculated phonon frequencies of bare armchair nanoribbon reveal the fourth acoustic branch and indicate the stability. Force constant and in-plane stiffness calculated in the harmonic elastic deformation range signify that the MoS$_2$ nanoribbons are stiff quasi one dimensional structures, but not as strong as graphene and BN nanoribbons. Bare MoS$_2$ armchair nanoribbons are nonmagnetic, direct band gap semiconductors. Bare zigzag MoS$_2$ nanoribbons become half-metallic as a result of the (2x1) reconstruction of edge atoms and are semiconductor for minority spins, but metallic for the majority spins. Their magnetic moments and spin-polarizations at the Fermi level are reduced as a result of the passivation of edge atoms by hydrogen. The functionalization of MoS$_2$ nanoribbons by adatom adsorption and vacancy defect creation are also studied. The nonmagnetic armchair nanoribbons attain net magnetic moment depending on where the foreign atoms are adsorbed and what kind of vacancy defect is created. The magnetization of zigzag nanoribbons due to the edge states is suppressed in the presence of vacancy defects.Comment: 11 pages, 5 figures, first submitted at November 23th, 200

Bi-allelic truncating variants in CASP2 underlie a neurodevelopmental disorder with lissencephaly.

Lissencephaly (LIS) is a malformation of cortical development due to deficient neuronal migration and abnormal formation of cerebral convolutions or gyri. Thirty-one LIS-associated genes have been previously described. Recently, biallelic pathogenic variants in CRADD and PIDD1, have associated with LIS impacting the previously established role of the PIDDosome in activating caspase-2. In this report, we describe biallelic truncating variants in CASP2, another subunit of PIDDosome complex. Seven patients from five independent families presenting with a neurodevelopmental phenotype were identified through GeneMatcher-facilitated international collaborations. Exome sequencing analysis was carried out and revealed two distinct novel homozygous (NM_032982.4:c.1156delT (p.Tyr386ThrfsTer25), and c.1174 C > T (p.Gln392Ter)) and compound heterozygous variants (c.[130 C > T];[876 + 1 G > T] p.[Arg44Ter];[?]) in CASP2 segregating within the families in a manner compatible with an autosomal recessive pattern. RNA studies of the c.876 + 1 G > T variant indicated usage of two cryptic splice donor sites, each introducing a premature stop codon. All patients from whom brain MRIs were available had a typical fronto-temporal LIS and pachygyria, remarkably resembling the CRADD and PIDD1-related neuroimaging findings. Other findings included developmental delay, attention deficit hyperactivity disorder, hypotonia, seizure, poor social skills, and autistic traits. In summary, we present patients with CASP2-related ID, anterior-predominant LIS, and pachygyria similar to previously reported patients with CRADD and PIDD1-related disorders, expanding the genetic spectrum of LIS and lending support that each component of the PIDDosome complex is critical for normal development of the human cerebral cortex and brain function