Two-dimensional silicon and carbon monochalcogenides with the structure of phosphorene

• Dario Rocca,
• Ali Abboud,
• Ganapathy Vaitheeswaran and
• Sébastien Lebègue

Beilstein J. Nanotechnol. 2017, 8, 1338–1344, doi:10.3762/bjnano.8.135

• electronic structure that are markedly different from those of graphene, with, for instance, the existence of a finite bandgap in the band structure [5]. One of the latest newcomers in the family of two-dimensional materials is phosphorene [6][7][8][9], which corresponds to a single layer of black phosphorus

• -dimensional plane). A vacuum of at least 12 Å has been used to separate periodically repeated images. Since the PBE functional systematically underestimates the electronic gap with respect to experiments, the band structure was obtained using the HSE06 functional [29]. Because of the numerical cost involved

• in HSE06 calculations electronic eigenvalues have been computed on a 16 × 16 × 1 k-point grid; the band structure was then extracted along the high symmetry directions and interpolated with cubic splines (see below in Figure 3). Spin–orbit coupling often plays an important role in two-dimensional

ZnO nanoparticles sensitized by CuInZn_xS_2+x quantum dots as highly efficient solar light driven photocatalysts

• Florian Donat,
• Serge Corbel,
• Halima Alem,
• Steve Pontvianne,
• Lavinia Balan,
• Ghouti Medjahdi and
• Raphaël Schneider

Beilstein J. Nanotechnol. 2017, 8, 1080–1093, doi:10.3762/bjnano.8.110

• relative positions of the CBs of ZCIS QDs and ZnO indicate that these materials exhibit a well-coupled band structure which should be favorable for the separation of photo-generated charge carriers and thus for photocatalytic experiments (Figure 4). Photocatalytic experiments Influence of the Orange II

• image of the ZnO/ZCIS composite. Elemental mapping of the ZnO/ZCIS composite heated at 400 °C for 15 min showing the presence of (b) Zn, (c) O, (d) Cu, (e) In and (f) S elements. High-resolution XPS spectra of (a) Zn 2p3/2 and (b) O 1s in ZnO and in the ZnO/ZCIS composite. Band structure of ZnO and ZCIS

Impact of air exposure and annealing on the chemical and electronic properties of the surface of SnO₂ nanolayers deposited by rheotaxial growth and vacuum oxidation

• Monika Kwoka and
• Maciej Krzywiecki

Beilstein J. Nanotechnol. 2017, 8, 514–521, doi:10.3762/bjnano.8.55

• with regard to SnO2-based sensing devices. It also shows that for sensor devices based on changes of the surface conductivity (resistive sensors) the oxygen uptake from ambient air is affecting the energy band structure. However, the process is reversible by de-gassing, which proves the ability of SnO2

Impact of contact resistance on the electrical properties of MoS₂ transistors at practical operating temperatures

• Filippo Giannazzo,
• Gabriele Fisichella,
• Aurora Piazza,
• Salvatore Di Franco,
• Giuseppe Greco,
• Simonpietro Agnello and
• Fabrizio Roccaforte

Beilstein J. Nanotechnol. 2017, 8, 254–263, doi:10.3762/bjnano.8.28

• band structure. As an example, MoS2 (the most studied among TMDs due to its high abundance in nature and relatively high stability under ambient conditions) exhibits an indirect bandgap of ≈1.3 eV in the case of few layers and bulk material and a direct bandgap of ≈1.8 eV in the case of a single layer

Tunable plasmons in regular planar arrays of graphene nanoribbons with armchair and zigzag-shaped edges

• Cristian Vacacela Gomez,
• Michele Pisarra,
• Mario Gravina and
• Antonello Sindona

Beilstein J. Nanotechnol. 2017, 8, 172–182, doi:10.3762/bjnano.8.18

• region is further scrutinized with a finer MP mesh of 2000 × 1 × 1 k-points, including up to 30 bands. The main results of our DFT computations are summarized in the plots of Figure 1, which show the different geometry, band structure and density of states (DOS) of the GNR arrays. 4ZGNR and 10ZGNR behave

• materials with plasmonic resonances that will be tunable to a specific demand in both the UV–vis and THz regimes, by altering the chemical doping, electronic gating, and also by means of a careful choice of the geometry. Geometry, LDA band-structure and DOS of the different (zigzag and armchair) GNR arrays

Nitrogen-doped twisted graphene grown on copper by atmospheric pressure CVD from a decane precursor

• Ivan V. Komissarov,
• Nikolai G. Kovalchuk,
• Vladimir A. Labunov,
• Ksenia V. Girel,
• Olga V. Korolik,
• Mikhail S. Tivanov,
• Algirdas Lazauskas,
• Mindaugas Andrulevičius,
• Tomas Tamulevičius,
• Viktoras Grigaliūnas,
• Šarunas Meškinis,
• Sigitas Tamulevičius and
• Serghej L. Prischepa

Beilstein J. Nanotechnol. 2017, 8, 145–158, doi:10.3762/bjnano.8.15

• layers. Many theoretical and experimental studies have focused on the unique properties of TG [4]. In particular, it was demonstrated that for angles θ > 10°, the layers are electronically decoupled, and the low-energy band structure looks like a simple superposition of the Dirac cones of the individual

Zigzag phosphorene nanoribbons: one-dimensional resonant channels in two-dimensional atomic crystals

• Carlos. J. Páez,
• Dario. A. Bahamon,
• Ana L. C. Pereira and
• Peter. A. Schulz

Beilstein J. Nanotechnol. 2016, 7, 1983–1990, doi:10.3762/bjnano.7.189

• step from the upper zigzag edge), the resonant tunnelling permits a spectroscopy of the band structure of phosphorene nanoribbons in this energy window. Furthermore, progressive widening of the barriers (enhancing the step width of the constriction), thus nearing the constriction to the other edge

• ]. Indeed, the degeneracy comes from the fact that the width of the ribbon here is NZ = 60, which guarantees that the two edges are effectively uncoupled [24]. Hence, this width will be chosen for the host ribbon where the constriction will be introduced. The effect of edges coupling with the band structure

• by the electronic band structure discussed in the previous section raises the question of a means to observe experimentally those effective one-dimensional chains embedded in the rather complex phosphorene crystalline structure. In order to test our hypothesis we propose the segmented nanoribbon

Functionalized platinum nanoparticles with surface charge trigged by pH: synthesis, characterization and stability studies

• Giovanna Testa,
• Laura Fontana,
• Iole Venditti and
• Ilaria Fratoddi

Beilstein J. Nanotechnol. 2016, 7, 1822–1828, doi:10.3762/bjnano.7.175

• (see Figure 1), suggesting that the band structure of the Pt nanoparticles is formed [34]. After careful purification by centrifugation, the colloidal product was characterized by DLS, UV–vis spectroscopy, FTIR, and ζ-potential measurements. A FESEM study was carried out on selected samples. In Figure

Monolayer graphene/SiC Schottky barrier diodes with improved barrier height uniformity as a sensing platform for the detection of heavy metals

• Ivan Shtepliuk,
• Jens Eriksson,
• Volodymyr Khranovskyy,
• Tihomir Iakimov,
• Anita Lloyd Spetz and
• Rositsa Yakimova

Beilstein J. Nanotechnol. 2016, 7, 1800–1814, doi:10.3762/bjnano.7.173

• metals. The key issue is that the heavy metal adsorption leads to band-structure reorganization and changing of the energy gap of the graphene clusters (as was discussed before). Bandgap opening may also be expected in epitaxial monolayer graphene on SiC due to the interaction with heavy metals. It is

Graphene-enhanced plasmonic nanohole arrays for environmental sensing in aqueous samples

• Christa Genslein,
• Peter Hausler,
• Eva-Maria Kirchner,
• Rudolf Bierl,
• Antje J. Baeumner and
• Thomas Hirsch

Beilstein J. Nanotechnol. 2016, 7, 1564–1573, doi:10.3762/bjnano.7.150

• 0.58 is almost of the same order. The SPR response is affected by the presence of different plasmonic properties and accordingly strongly influenced by the dimensions of the nanostructures. A possible explanation for the findings are variations in the plasmonic band structure, leading to different

Manufacturing and investigation of physical properties of polyacrylonitrile nanofibre composites with SiO₂, TiO₂ and Bi₂O₃ nanoparticles

• Tomasz Tański,
• Wiktor Matysiak and
• Barbara Hajduk

Beilstein J. Nanotechnol. 2016, 7, 1141–1155, doi:10.3762/bjnano.7.106

• , the determined optical properties of which were similar to the properties obtained for PAN polymer fibre mats. The studies of the band structure of the obtained composite mats indicate that the best dielectric properties were of the layers made of composite PAN nanofibres reinforced with particles of

Photocurrent generation in carbon nanotube/cubic-phase HfO₂ nanoparticle hybrid nanocomposites

• Protima Rauwel,
• Augustinas Galeckas,
• Martin Salumaa,
• Frédérique Ducroquet and
• Erwan Rauwel

Beilstein J. Nanotechnol. 2016, 7, 1075–1085, doi:10.3762/bjnano.7.101

• moieties [34]. Furthermore, certain defects also produce nanotube curvature, which in turn creates π-orbital mismatch and consequently creates more active sites on the CNT. In any case, the presence of these defects is known to affect the band structure of the carbon nanotubes and thus can be studied by

Optical absorption signature of a self-assembled dye monolayer on graphene

• Tessnim Sghaier,
• Sylvain Le Liepvre,
• Céline Fiorini,
• Ludovic Douillard and
• Fabrice Charra

Beilstein J. Nanotechnol. 2016, 7, 862–868, doi:10.3762/bjnano.7.78

• “surface only” nature [22][23] and has been applied to tailor its band structure [24] or its work function [25][26] with a monolayer of PTCDI and similar molecules, which can be laterally patterned [27] or even manipulated at the single-molecule level [28]. Beyond H-bond-steered organizations [29], a high

Synthesis and applications of carbon nanomaterials for energy generation and storage

• Marco Notarianni,
• Jinzhang Liu,
• Kristy Vernon and
• Nunzio Motta

Beilstein J. Nanotechnol. 2016, 7, 149–196, doi:10.3762/bjnano.7.17

• also be tuned for different electronic applications [74][75]. Most of these extraordinary properties, in particular the electrical and electronic ones, are attributed to the unique band structure that this material has, which was first calculated in 1947 by P. R. Wallace [76]. The valence band, formed

Large area scanning probe microscope in ultra-high vacuum demonstrated for electrostatic force measurements on high-voltage devices

• Urs Gysin,
• Thilo Glatzel,
• Thomas Schmölzer,
• Adolf Schöner,
• Sergey Reshanov,
• Holger Bartolf and
• Ernst Meyer

Beilstein J. Nanotechnol. 2015, 6, 2485–2497, doi:10.3762/bjnano.6.258

• used to evaluate measured surface potentials to get at least surface relevant information. Figure 9c shows a sketch describing the used band structure and the surface effect. However, such effects are not only limited to surfaces but may also occur at interfaces impacting device properties. Assuming

High I_on/I_off current ratio graphene field effect transistor: the role of line defect

• Mohammad Hadi Tajarrod and
• Hassan Rasooli Saghai

Beilstein J. Nanotechnol. 2015, 6, 2062–2068, doi:10.3762/bjnano.6.210

• along the edge of zigzag nanoribbons. There are also studies on the line defects in armchair nanoribbons [16][17]. The research into divacancies and ELD in armchair nanoribbons shows that the presence of divacancy defects has significant impacts on the band structure and electronic transport properties

• electrical structure of the transistor channel, which conformed to the first-principles calculations used to describe the electronic band structure of ELD-AGNRs [19][20]. The Hamiltonian computation in this system was separated into AGNR (HA), line defect (HD) and coupling between AGNR and the defect (HC

• defect reduces the paths of conducting channels, making larger effective transport gaps. However, with the reduction of paths, the mobility and carrier density at higher energies is extremely reduced. Figure 1c shows the band structure of ideal and defect AGNR. Compared to the ideal AGNR, the band gap of

Simulation of thermal stress and buckling instability in Si/Ge and Ge/Si core/shell nanowires

• Suvankar Das,
• Amitava Moitra,
• Mishreyee Bhattacharya and
• Amlan Dutta

Beilstein J. Nanotechnol. 2015, 6, 1970–1977, doi:10.3762/bjnano.6.201

• ], it is prohibitively difficult to experimentally measure the thermal load on ultrathin CSNWs. The effect of thermal stress on the performance of the device is again two-fold. The mechanical load would alter its electronic band structure and charge carrier mobility [11][12][13], which is particularly

Possibilities and limitations of advanced transmission electron microscopy for carbon-based nanomaterials

• Xiaoxing Ke,
• Carla Bittencourt and
• Gustaaf Van Tendeloo

Beilstein J. Nanotechnol. 2015, 6, 1541–1557, doi:10.3762/bjnano.6.158

• the low-loss or valence region of an EELS spectrum (<50 eV) allows one to study the band structure and in particular the dielectric function of a material. In addition to the collective electron excitation modes marked by characteristic plasmon peaks, the joint density of states above the Fermi level

Current–voltage characteristics of manganite–titanite perovskite junctions

• Benedikt Ifland,
• Patrick Peretzki,
• Birte Kressdorf,
• Philipp Saring,
• Andreas Kelling,
• Michael Seibt and
• Christian Jooss

Beilstein J. Nanotechnol. 2015, 6, 1467–1484, doi:10.3762/bjnano.6.152

• electrostatic potential is generated, which modifies the band structure at the interface. The modified interfacial band structure is successfully described by band bending of more or less rigid electron bands. In heterojunctions, materials with different bandgaps meet at the interface. In addition to band

• bending, this leads to sharp discontinuities of the band structure at the interface and is modelled in the framework of a sharp junction [30]. In many perovskite oxides, the band structure is determined to a large degree by the correlation interactions [31]. Since these correlations strongly depend on the

• variation of the correlation interactions and is quite successfully applied to the near-equilibrium interfacial band structure of oxide junctions [22] (see Figure 4 later in this article). An additional important difference compared to conventional semiconductors is the small electronic bandwidth of the

Electron and heat transport in porphyrin-based single-molecule transistors with electro-burnt graphene electrodes

• Hatef Sadeghi,
• Sara Sangtarash and
• Colin J. Lambert

Beilstein J. Nanotechnol. 2015, 6, 1413–1420, doi:10.3762/bjnano.6.146

• of the ribbon. It is apparent that the up-spin is mostly located toward the edges in contrast with the down-spins, which are delocalized over the EBG. The band structure of the electrode is bent in the vicinity of the k point due to the edge states associated with the oxygen atoms (Figure 3b). Due to

• Ry. The geometry optimization for each structure was performed for forces less than 200 meV/Å. The local density of state calculation was performed with a polarized configuration and at zero (electronic) temperature. For the band structure calculation, the EBG electrode was sampled by a 1 × 1 × 500

• , resulting in mixed AA and AB stacking with graphene. a) HOMO−1, b) HOMO, c) LUMO and d) LUMO+1 state iso-surfaces. Molecular and electronic structure of the EBG electrodes. a) Molecular orbital iso-surfaces, b) band structure of EBG electrodes, c) density of states and number of open channels in the EBG

High photocatalytic activity of V-doped SrTiO₃ porous nanofibers produced from a combined electrospinning and thermal diffusion process

• Panpan Jing,
• Wei Lan,
• Qing Su and
• Erqing Xie

Beilstein J. Nanotechnol. 2015, 6, 1281–1286, doi:10.3762/bjnano.6.132

• ]. Although a promising photocatalytic candidate, the catalytic activity of SrTiO3 is still heavily influenced by its considerably large band gap of ≈3.25 eV and high dielectric permittivity [14]. The calculated band structure of SrTiO3 shows that the top of the valence band (VB) and the bottom of the

• unoccupied conduction band (CB) are composed of the O 2p and Ti 3d-t2g states, respectively [15]. Due to the small contribution of Sr to the orbital characteristics of the conduction band, the energy difference between the O 2p and Ti 3d states mainly causes the band structure and insulation characteristic

Electronic interaction in composites of a conjugated polymer and carbon nanotubes: first-principles calculation and photophysical approaches

• Florian Massuyeau,
• Jany Wéry,
• Jean-Luc Duvail,
• Serge Lefrant,
• Abu Yaya,
• Chris Ewels and
• Eric Faulques

Beilstein J. Nanotechnol. 2015, 6, 1138–1144, doi:10.3762/bjnano.6.115

• unaffected by the interaction. The band structure around the Fermi level remains the same suggesting negligible energy coupling between the two systems in this energy range.However, the semiconducting (7,0) tube shows large coupling between the PPV state near the Fermi level and the NT conduction band state

A versatile strategy towards non-covalent functionalization of graphene by surface-confined supramolecular self-assembly of Janus tectons

• Ping Du,
• David Bléger,
• Fabrice Charra,
• Vincent Bouchiat,
• David Kreher,
• Fabrice Mathevet and
• André-Jean Attias

Beilstein J. Nanotechnol. 2015, 6, 632–639, doi:10.3762/bjnano.6.64

• be applied to impose a super-period in the graphene atomic lattice. This new method allows the band and sub-band structure to be finely tuned for innovative two-dimensional (2D) semiconductor junctions [8]. However, the controlled positioning and organization of functional molecules into self

Novel ZnO:Ag nanocomposites induce significant oxidative stress in human fibroblast malignant melanoma (Ht144) cells

• Syeda Arooj,
• Samina Nazir,
• Akhtar Nadhman,
• Nafees Ahmad,
• Bakhtiar Muhammad,
• Ishaq Ahmad,
• Kehkashan Mazhar and
• Rashda Abbasi

Beilstein J. Nanotechnol. 2015, 6, 570–582, doi:10.3762/bjnano.6.59

• , 10, 20, and 30% Ag). Silver resulted in a band structure in visible region in all the ZnO:Ag nanocomposites (Figure 3c). Screening of NPs for cytotoxicity The ZnO:Ag nanocomposites were screened for cytotoxicity against two cell lines, HT144 (human malignant melanoma) and HCEC (normal cell line). The

Raman spectroscopy as a tool to investigate the structure and electronic properties of carbon-atom wires

• Alberto Milani,
• Matteo Tommasini,
• Valeria Russo,
• Andrea Li Bassi,
• Andrea Lucotti,
• Franco Cataldo and
• Carlo S. Casari

Beilstein J. Nanotechnol. 2015, 6, 480–491, doi:10.3762/bjnano.6.49

• Hirsch [1]. Such structures are 2D carbon layers where sp2 rings form a network through sp, linear connections. For some of these systems, peculiar properties are expected such as the existence of Dirac cones in the electronic band structure and extremely high electron mobility [86]. Schematic structures