Improving the catalytic activity for hydrogen evolution of monolayered SnSe_2(1−x)S_2x by mechanical strain

• Sha Dong and
• Zhiguo Wang

Beilstein J. Nanotechnol. 2018, 9, 1820–1827, doi:10.3762/bjnano.9.173

• non-noble metals and earth-abundant elements is a promising pathway for achieving practical electrochemical water splitting. In this work, the electronic properties and catalytic activity of monolayer SnSe2(1−x)S2x (x = 0–1) under compressive and tensile strain were investigated using density

• activity of the SnSe2(1-x)S2x monolayer. Keywords: density functional theory (DFT); electronic properties; hydrogen evolution reaction; mechanical strain; SnSe2(1−x)S2x monolayer; Introduction Hydrogen is a clean energy source with outstanding properties such as high specific energy per mass, easy

• ][33][34][35][36][37]. For example, Komsa et al. [34] have investigated the electronic properties of monolayer MoS2xSe2(1−x) and found that the bandgaps can be continuously tuned with the variation of Se composition. Liu et al. [38] have studied Mo1−xWxS2 and observed variations of the direct bandgap

Free-radical gases on two-dimensional transition-metal disulfides (XS₂, X = Mo/W): robust half-metallicity for efficient nitrogen oxide sensors

• Chunmei Zhang,
• Yalong Jiao,
• Fengxian Ma,
• Sri Kasi Matta,
• Steven Bottle and
• Aijun Du

Beilstein J. Nanotechnol. 2018, 9, 1641–1646, doi:10.3762/bjnano.9.156

• observed after the adsorption of other free radical gases such as NO2. The unique change in electronic properties after the adsorption of NO on transition-metal sulfides highlights an effective strategy to distinguish NO from other gas species by experimentally measuring spin-resolved transmission. Our

• −201meV, respectively, for single-layer MoS2 and WS2 (Figure 1). An adsorption distance of approximately 3 Å suggests that NO and NO2 are physically adsorbed. After determining the most favorable adsorption positions, we calculated the electronic properties after the adsorption of NO and NO2. Both NO and

• gas concentrations to confirm that the predicted half-metallicity is indeed robust. Differences in electronic properties and orbital analysis between NO and NO2 adsorption show that half-metallicity is only observed when NO is adsorbed. Since single/multi-layer MoS2 FET sensors for NO have been

Predicting the strain-mediated topological phase transition in 3D cubic ThTaN₃

• Chunmei Zhang and
• Aijun Du

Beilstein J. Nanotechnol. 2018, 9, 1399–1404, doi:10.3762/bjnano.9.132

• 1 eV, but its electronic properties remain largely unexplored. By using density functional theory, we find that the band gap of ThTaN3 is very sensitive to the hydrostatic pressure/strain. A Dirac cone can emerge around the Γ point with an ultrahigh Fermi velocity at a compressive strain of 8

• nonlinear optical response [2] due to its large band gap and non-centrosymmetry. As protons are found to be significantly stable in nitrides, c-PV ThTaN3 is also evaluated as an ideal proton-conducting ceramic [1]. Nevertheless, theoretical understanding of the electronic properties of ThTaN3 is so far very

The electrical conductivity of CNT/graphene composites: a new method for accelerating transmission function calculations

• Olga E. Glukhova and
• Dmitriy S. Shmygin

Beilstein J. Nanotechnol. 2018, 9, 1254–1262, doi:10.3762/bjnano.9.117

• (CNTs)/graphene. The electrical conductance of different models of this material was calculated in two mutually perpendicular directions. Regularities in resistance values were found. Keywords: carbon composites; electronic properties; interpolation; quantum transport; transmission function

Computational exploration of two-dimensional silicon diarsenide and germanium arsenide for photovoltaic applications

• Sri Kasi Matta,
• Chunmei Zhang,
• Yalong Jiao,
• Anthony O'Mullane and
• Aijun Du

Beilstein J. Nanotechnol. 2018, 9, 1247–1253, doi:10.3762/bjnano.9.116

• 700 nm. It has been reported that exterior strain on semiconductor nanostructures, especially at the two-dimensional level, influences the electronic properties and the corresponding optical properties [37][38]. We, therefore, studied the PBE functional band gap variation as a function of tensile

Heterostuctures of 4-(chloromethyl)phenyltrichlorosilane and 5,10,15,20-tetra(4-pyridyl)-21H,23H-porphine prepared on Si(111) using particle lithography: Nanoscale characterization of the main steps of nanopatterning

• Phillip C. Chambers and
• Jayne C. Garno

Beilstein J. Nanotechnol. 2018, 9, 1211–1219, doi:10.3762/bjnano.9.112

• ], catalysis [10] and electronic measurements [11][12][13]. Investigations of porphyrins at interfaces have focused on elucidation of magnetic, photonic and electronic properties as well as the manner in which the molecules assemble on a surface. The adsorption of free-base tetraphenylporphyrin on Cu(111) was

Electrodeposition of reduced graphene oxide with chitosan based on the coordination deposition method

• Mingyang Liu,
• Yanjun Chen,
• Chaoran Qin,
• Zheng Zhang,
• Shuai Ma,
• Xiuru Cai,
• Xueqian Li and
• Yifeng Wang

Beilstein J. Nanotechnol. 2018, 9, 1200–1210, doi:10.3762/bjnano.9.111

• for phenolic compounds owing to the special advantages of graphene such as its excellent electronic properties, large surface area, and high adsorption capability for phenolic compounds [44][45]. As a proof-of-concept experiment, the electrochemical detection capability of the deposited HACC-rGO/CS

Electro-optical interfacial effects on a graphene/π-conjugated organic semiconductor hybrid system

• Karolline A. S. Araujo,
• Luiz A. Cury,
• Matheus J. S. Matos,
• Thales F. D. Fernandes,
• Luiz G. Cançado and
• Bernardo R. A. Neves

Beilstein J. Nanotechnol. 2018, 9, 963–974, doi:10.3762/bjnano.9.90

• microscopy; self-assembly; Introduction Organic semiconductors offer a wide range of possible applications, from thin-film transistors to sensors and solar cells [1][2][3][4][5][6]. Their optical and electronic properties are strongly linked to intermolecular interaction parameters associated with molecular

A review of carbon-based and non-carbon-based catalyst supports for the selective catalytic reduction of nitric oxide

• Shahreen Binti Izwan Anthonysamy,
• Syahidah Binti Afandi,
• Mehrnoush Khavarian and
• Abdul Rahman Bin Mohamed

Beilstein J. Nanotechnol. 2018, 9, 740–761, doi:10.3762/bjnano.9.68

• an attractive catalyst support for SCR catalysts due to their electronic properties and unique nanostructure [71][72][73]. CNT-supported metal oxide catalysts are well-known in the adsorption field and present interesting properties for the denitrification of NOx species [74][75]. Ma et al. [56

Dynamics and fragmentation mechanism of (C₅H₄CH₃)Pt(CH₃)₃ on SiO₂ surfaces

• Kaliappan Muthukumar,
• Harald O. Jeschke and
• Roser Valentí

Beilstein J. Nanotechnol. 2018, 9, 711–720, doi:10.3762/bjnano.9.66

• and shape selective deposition process capable of writing low dimensional, sub-10 nm patterns on conducting and insulating substrates with tunable electronic properties [1][2][3][4][5]. However, the deposits obtained often contain less than 50% of metal, which is detrimental to their conductivity. The

Sensing behavior of flower-shaped MoS₂ nanoflakes: case study with methanol and xylene

• Maryam Barzegar,
• Masoud Berahman and
• Azam Iraji zad

Beilstein J. Nanotechnol. 2018, 9, 608–615, doi:10.3762/bjnano.9.57

• electro-activity of MoS2 nanosheets. Furthermore, sulfur vacancies contribute significantly to the electronic properties of MoS2 [36][37]. Hence, such sulfur vacancy is desirable for the gas sensing properties of MoS2. To study the application of the flower-shaped MoS2 for gas sensing, the Brunauer–Emmett

Facile synthesis of ZnFe₂O₄ photocatalysts for decolourization of organic dyes under solar irradiation

• Arjun Behera,
• Debasmita Kandi,
• Sanjit Manohar Majhi,
• Satyabadi Martha and
• Kulamani Parida

Beilstein J. Nanotechnol. 2018, 9, 436–446, doi:10.3762/bjnano.9.42

• Engineering, Division of Advanced Materials Science and Engineering, Chonbuk National University, Jeonju, 561-756, Republic of Korea 10.3762/bjnano.9.42 Abstract ZnFe2O4 was fabricated by a simple solution-combustion method. The structural, optical and electronic properties are investigated by XRD, TEM

Engineering of oriented carbon nanotubes in composite materials

• Razieh Beigmoradi,
• Abdolreza Samimi and
• Davod Mohebbi-Kalhori

Beilstein J. Nanotechnol. 2018, 9, 415–435, doi:10.3762/bjnano.9.41

• oxides for metal-free catalysis [15] or in synergy with metal oxides [16][17], especially for sustainable energy applications [18][19]. Because of their electronic properties, CNT composites offer unmatched opportunities for conductive tissue regeneration [20], particularly if alignment, and thus 3D

• (PU) or polystyrene (PS), is stretched too far. Fracture occurs and the oriented CNTs are formed in the fracture gap as shown in Figure 4. Since CNTs have the desired electronic properties and the method is easy to perform, this technique might be suitable for making CNT electronic devices such as

Combined scanning probe electronic and thermal characterization of an indium arsenide nanowire

• Tino Wagner,
• Fabian Menges,
• Heike Riel,
• Bernd Gotsmann and
• Andreas Stemmer

Beilstein J. Nanotechnol. 2018, 9, 129–136, doi:10.3762/bjnano.9.15

• be applied reliably. Other scanning probe methods sensitive to surface electronic properties, for example conductive atomic force microscopy (c-AFM) [15] or scanning tunnelling potentiometry (STP) [16], require a current passing through the tip at each point. As such, the tip–sample contact geometry

Transition from silicene monolayer to thin Si films on Ag(111): comparison between experimental data and Monte Carlo simulation

• Alberto Curcella,
• Romain Bernard,
• Yves Borensztein,
• Silvia Pandolfi and
• Geoffroy Prévot

Beilstein J. Nanotechnol. 2018, 9, 48–56, doi:10.3762/bjnano.9.7

• spectroscopy; scanning tunneling microscopy; silicene; silicon; silver; Introduction Since their discovery in 2012 [1], silicene layers have been attracting a great interest, due to the expectation of electronic properties similar to the ones of graphene, based on theoretical studies [2]. Because of their

• close to the one of free standing silicene, silicene/Ag(111) displays different electronic properties [14][15]. This is due to a strong electronic coupling between the substrate and the silicene layer. Thus, the features in the angle resolved photoemission spectrometry (ARPES) [1], initially attributed

Electro-optical characteristics of a liquid crystal cell with graphene electrodes

• Nune H. Hakobyan,
• Hakob L. Margaryan,
• Valeri K. Abrahamyan,
• Vladimir M. Aroutiounian,
• Arpi S. Dilanchian Gharghani,
• Amalya B. Kostanyan,
• Timothy D. Wilkinson and
• Nelson Tabirian

Beilstein J. Nanotechnol. 2017, 8, 2802–2806, doi:10.3762/bjnano.8.279

• with ITO (18.6 ms – reorientation, 11.7 ms – relaxation). Conclusion Hybrid graphene–ITO nematic LC devices have been investigated to characterize the electronic properties of graphene. The optical switching time characteristics of LC cells with graphene are slightly worse than those of cells with ITO

Ab initio study of adsorption and diffusion of lithium on transition metal dichalcogenide monolayers

• Xiaoli Sun and
• Zhiguo Wang

Beilstein J. Nanotechnol. 2017, 8, 2711–2718, doi:10.3762/bjnano.8.270

• Xiaoli Sun Zhiguo Wang School of Physical Electronics, University of Electronic Science and Technology of China, Chengdu, 610054, P.R. China 10.3762/bjnano.8.270 Abstract Using first principles calculations, we studied the stability and electronic properties of transition metal dichalcogenide

• with high electronic and ion mobility and large energy storage capacity. Conclusion Using density functional theory (DFT) simulations, the stability and electronic properties of MX2 monolayers were investigated. TiX2, VSe2, CrX2, ZrX2 and HfX2 are energetically favourable in the 1T phase, and 1T-VS2

Patterning of supported gold monolayers via chemical lift-off lithography

• Liane S. Slaughter,
• Kevin M. Cheung,
• Sami Kaappa,
• Huan H. Cao,
• Qing Yang,
• Thomas D. Young,
• Andrew C. Serino,
• Sami Malola,
• Jana M. Olson,
• Stephan Link,
• Hannu Häkkinen,
• Anne M. Andrews and
• Paul S. Weiss

Beilstein J. Nanotechnol. 2017, 8, 2648–2661, doi:10.3762/bjnano.8.265

• ” used during the transfer have a different composition than the inks originally deposited onto the substrates. While other types of thin Au films and Au nanoparticles are identified through their measurable geometry- or size-dependent optical and electronic properties (e.g., localized surface plasmons

• features onto PDMS [74][75][76], CLL is parallel, high-throughput, and is performed under ambient conditions. Further studies will test the impact of the composition of the supporting molecules on the properties of the lifted-off Au monolayer. The structural and electronic properties of the Au monolayer

Robust procedure for creating and characterizing the atomic structure of scanning tunneling microscope tips

• Sumit Tewari,
• Koen M. Bastiaans,
• Milan P. Allan and
• Jan M. van Ruitenbeek

Beilstein J. Nanotechnol. 2017, 8, 2389–2395, doi:10.3762/bjnano.8.238

• of the surface with atomic resolution. STM has found its applications in many fields of science. Apart from studying surface topography, STM has been used for, e.g., manipulating single atoms [3][4][5], for doing spectroscopy [6], for fabricating nano-structures with novel engineered electronic

• properties [7], for studying the surface chemistry [8], and for probing collective [9] and local [10] electronic behavior. It has been long known that the performance of the STM in these different fields of application is sensitive to the structure of the tip used in the measurements, since the signal is

Comprehensive investigation of the electronic excitation of W(CO)₆ by photoabsorption and theoretical analysis in the energy region from 3.9 to 10.8 eV

• Mónica Mendes,
• Khrystyna Regeta,
• Filipe Ferreira da Silva,
• Nykola C. Jones,
• Søren Vrønning Hoffmann,
• Gustavo García,
• Chantal Daniel and
• Paulo Limão-Vieira

Beilstein J. Nanotechnol. 2017, 8, 2208–2218, doi:10.3762/bjnano.8.220

• excited states of different character. In contrast, CAM-B3LYP, which has been parametrized for small transition-metal compounds with different electronic properties more atomic-like, gives systematic overestimations of transition energies in the complexes [42][43][44][45][46][47][48]. Tungsten

Electronic structure, transport, and collective effects in molecular layered systems

• Torsten Hahn,
• Tim Ludwig,
• Carsten Timm and
• Jens Kortus

Beilstein J. Nanotechnol. 2017, 8, 2094–2105, doi:10.3762/bjnano.8.209

• heterostructures for organic device applications is exemplified by the targeted engineering of the electronic properties of phthalocyanine-based systems. The transport properties of two different phthalocyanine systems, a pure copper phthalocyanine (CoPc) and a flourinated copper phthalocyanine–manganese

• the two organic systems between Au(111) surfaces. The electronic properties of both systems are altered due to the interaction with the gold surface. While in the contact-free CoPc/CoPc stack, the cobalt atoms couple antiferromagnetically, yielding an S = 0 system, the interaction with the gold

Adsorbate-driven cooling of carbene-based molecular junctions

• Giuseppe Foti and
• Héctor Vázquez

Beilstein J. Nanotechnol. 2017, 8, 2060–2068, doi:10.3762/bjnano.8.206

• electrodes, close to the metal–carbene bond. N-Heterocyclic carbenes (NHCs) have recently attracted much attention because of their interesting electronic properties and their high thermal and mechanical stability [25][26][27]. We recently studied the electronic and elastic transport properties of NHC-based

A systematic study of the controlled generation of crystalline iron oxide nanoparticles on graphene using a chemical etching process

• Peter Krauß,
• Jörg Engstler and
• Jörg J. Schneider

Beilstein J. Nanotechnol. 2017, 8, 2017–2025, doi:10.3762/bjnano.8.202

• ][34]. As graphene is close to or even atomically thin, even very minor amounts of contamination can affect its electronic properties [22][33][34]. Additional processing such as thermal annealing in vacuum or hydrogen atmosphere is required to completely remove the protective layer, making polymer

Intercalation of Si between MoS₂ layers

• Rik van Bremen,
• Qirong Yao,
• Soumya Banerjee,
• Deniz Cakir,
• Nuri Oncel and
• Harold J. W. Zandvliet

Beilstein J. Nanotechnol. 2017, 8, 1952–1960, doi:10.3762/bjnano.8.196

• calculations regarding the intercalated Si. To be consistent with experimental results we have fixed the lattice constant of MoS2 to 3.16 Å. We first calculated the structural and electronic properties of hetero-trilayers composed of a silicene layer intercalated between two MoS2 monolayers (MoS2–silicene–MoS2

Coexistence of strongly buckled germanene phases on Al(111)

• Weimin Wang and
• Roger I. G. Uhrberg

Beilstein J. Nanotechnol. 2017, 8, 1946–1951, doi:10.3762/bjnano.8.195

• Weimin Wang Roger I. G. Uhrberg Department of Physics, Chemistry, and Biology, Linköping University, S-581 83 Linköping, Sweden 10.3762/bjnano.8.195 Abstract We report a study of structural and electronic properties of a germanium layer on Al(111) using scanning tunneling microscopy (STM), low