Electronic properties of several two dimensional halides from ab initio calculations

• Mohamed Barhoumi,
• Ali Abboud,
• Lamjed Debbichi,
• Moncef Said,
• Torbjörn Björkman,
• Dario Rocca and
• Sébastien Lebègue

Beilstein J. Nanotechnol. 2019, 10, 823–832, doi:10.3762/bjnano.10.82

• Technology (KAIST), Yuseong-gu, Daejeon 305-701, Korea Physics/Department of Natural Sciences, Åbo Akademi University, Porthansgatan 3, 20500 Turku, Finland 10.3762/bjnano.10.82 Abstract Using density functional theory, we study the electronic properties of several halide monolayers. We show that their

• with density functional theory (DFT) [27] were conducted to study the physical and chemical properties of bulk BiOX compounds as a complement to experiments [28]. In 2006, Zhang et al. [17] calculated the electronic structure of bulk BiOCl with the tight-binding linear muffin-tin orbital (TB-LMTO) code

• detailed electronic properties were not studied. In the present work, using density functional theory, we investigate the structural, vibrational and electronic properties of several 2D halide compounds such as the bromides (XOBr and X′FBr with X = Ac, Bi; X′ = Ba, Ca), the fluorides (XOF with X = Cr, Ga

Trapping polysulfide on two-dimensional molybdenum disulfide for Li–S batteries through phase selection with optimized binding

• Sha Dong,
• Xiaoli Sun and
• Zhiguo Wang

Beilstein J. Nanotechnol. 2019, 10, 774–780, doi:10.3762/bjnano.10.77

• batteries has been demonstrated as an effective way to overcome the shuttle effect and enhance the cycling stability. In this work, the anchoring effects of 2H-MoS2 and 1T'-MoS2 monolayers for Li–S batteries were investigated by using density functional theory calculations. It was found that the binding

• greatly improved the performance of Li–S batteries [22]. MoS2 has been used as anchoring material for LPSs to enhance the performance of Li–S batteries, when it is embedded into a sulfur-rich matrix cathode [23]. However, density functional theory (DFT) calculations showed that the LPSs are weakly bound

A carrier velocity model for electrical detection of gas molecules

• Ali Hosseingholi Pourasl,
• Sharifah Hafizah Syed Ariffin,
• Mohammad Taghi Ahmadi,
• Razali Ismail and
• Niayesh Gharaei

Beilstein J. Nanotechnol. 2019, 10, 644–653, doi:10.3762/bjnano.10.64

• Atomistix Toolkit (ATK) is performed, which is based on density functional theory (DFT) and non-equilibrium Green's function formalism. The physical properties of the GNRs are dependent on the width and edge shape of the ribbons. Figure 3 illustrates the schematic of a field effect transistor using an 8

Mo-doped boron nitride monolayer as a promising single-atom electrocatalyst for CO₂ conversion

• Qianyi Cui,
• Gangqiang Qin,
• Weihua Wang,
• Lixiang Sun,
• Aijun Du and
• Qiao Sun

Beilstein J. Nanotechnol. 2019, 10, 540–548, doi:10.3762/bjnano.10.55

• ), including Sc to Zn, Mo, Ru, Rh, Pd and Ag, supported on a boron nitride (BN) monolayer with boron vacancies, were investigated as electrocatalysts for the CO2 reduction reaction (CRR) using comprehensive density functional theory (DFT) calculations. The results demonstrate that a single-Mo-atom-doped boron

• ambient conditions. Keywords: boron nitride monolayer; CO2 conversion; density functional theory; single-atom electrocatalyst; Introduction In the past decades, considerable carbon dioxide emissions into the atmosphere due to large-scale anthropogenic industrial manufacturing have resulted in global

• (TM = Sc to Zn, Mo, Rh, Ru, Pd and Ag) anchored on the boron vacancy in a BN monolayer as electrocatalysts for CO2 conversion through comprehensive density functional theory (DFT) calculations. Based on the calculated results, single Mo doped onto a BN (Mo-doped BN) monolayer was selected as the

Polymorphic self-assembly of pyrazine-based tectons at the solution–solid interface

• Achintya Jana,
• Puneet Mishra and
• Neeladri Das

Beilstein J. Nanotechnol. 2019, 10, 494–499, doi:10.3762/bjnano.10.50

• recent density functional theory calculations indicated that for molecules with pyridine pendants on HOPG substrates, the molecule–substrate interaction energy can become comparable or even exceed the intermolecular interaction energy [24]. Although the molecular surface densities for the two polymorphs

Temperature-dependent Raman spectroscopy and sensor applications of PtSe₂ nanosheets synthesized by wet chemistry

• Mahendra S. Pawar and
• Dattatray J. Late

Beilstein J. Nanotechnol. 2019, 10, 467–474, doi:10.3762/bjnano.10.46

• date due to difficulties in synthesis. It is well known that bulk PtSe2 is a semimetal in nature with a nearly zero band gap [18][19]. With the help of theoretical calculations such as density functional theory (DFT) and local-density approximations (LDAs), it has been observed that bulk PtSe2 shows a

Improving control of carbide-derived carbon microstructure by immobilization of a transition-metal catalyst within the shell of carbide/carbon core–shell structures

• Teguh Ariyanto,
• Jan Glaesel,
• Andreas Kern,
• Gui-Rong Zhang and
• Bastian J. M. Etzold

Beilstein J. Nanotechnol. 2019, 10, 419–427, doi:10.3762/bjnano.10.41

• mass of the non-porous carbide core [15]. According to the IUPAC classification, the isotherm can be classified as type Ia suggesting a highly (ultra-)microporous material [27]. The pore size distribution (PSD) of the material was evaluated by using the quenched solid density functional theory (QSDFT

• evaluated from the sorption-isotherm data by using quenched solid density functional theory (QSDFT) equilibrium models for carbon with slit-shaped pores [33] provided by the QuadraWin 5.04 software (Quantachrome Instruments, USA). Temperature-programmed oxidation measurements (TPO) of the carbon materials

Nitrous oxide as an effective AFM tip functionalization: a comparative study

• Taras Chutora,
• Bruno de la Torre,
• Pingo Mutombo,
• Jack Hellerstedt,
• Jaromír Kopeček,
• Pavel Jelínek and
• Martin Švec

Beilstein J. Nanotechnol. 2019, 10, 315–321, doi:10.3762/bjnano.10.30

• characterize the adsorption of the N2O species on Au(111) by means of atomic force microscopy with CO-functionalized tips and density functional theory (DFT) simulations. Subsequently we devise a method of attaching a single N2O to a metal tip apex and benchmark its high-resolution imaging and spectroscopic

• coating with Au. Experimental data were analyzed using WSxM software [40]; all models were visualized using Vesta software [41]. DFT calculations We performed density functional theory calculations using the FHI-AIMS code [42] to study the interaction of N2O with the Au(111) surface. We have used a 6 × 6

pH-mediated control over the mesostructure of ordered mesoporous materials templated by polyion complex micelles

• Emilie Molina,
• Mélody Mathonnat,
• Jason Richard,
• Patrick Lacroix-Desmazes,
• Martin In,
• Philippe Dieudonné,
• Thomas Cacciaguerra,
• Corine Gérardin and
• Nathalie Marcotte

Beilstein J. Nanotechnol. 2019, 10, 144–156, doi:10.3762/bjnano.10.14

• cylindrical pores was determined from the adsorption branch using the nonlocal density functional theory (NLDFT) model [32] and the width of slit-shaped pores was estimated from the desorption branch using the method of Broekhoff and de Boer [33]. The structural properties were studied by small angle X-ray

New micro/mesoporous nanocomposite material from low-cost sources for the efficient removal of aromatic and pathogenic pollutants from water

• Emmanuel I. Unuabonah,
• Robert Nöske,
• Jens Weber,
• Christina Günter and
• Andreas Taubert

Beilstein J. Nanotechnol. 2019, 10, 119–131, doi:10.3762/bjnano.10.11

• 150 °C for 20 h prior to analysis. The surface areas were calculated either by the single-point or multipoint Brunauer–Emmett–Teller (BET) method [24]. The pore size distributions were calculated using the quenched solid density functional theory (QSDFT) methodology (part of the QuadraWin 5.05

• (PSDM) and constant pattern homogeneous surface diffusion model (CPHSDM) modelling using AdDesignS software. Supporting Information The Supporting Information contains additional information on the specific surface area analysis using the quenched solid density functional theory, the raw data for

Improved catalytic combustion of methane using CuO nanobelts with predominantly (001) surfaces

• Qingquan Kong,
• Yichun Yin,
• Bing Xue,
• Yonggang Jin,
• Wei Feng,
• Zhi-Gang Chen,
• Shi Su and
• Chenghua Sun

Beilstein J. Nanotechnol. 2018, 9, 2526–2532, doi:10.3762/bjnano.9.235

• adsorption and oxidation. Keywords: catalytic oxidation; copper oxide; density functional theory; methane; Introduction Methane (CH4), as the main component of natural gas, offers significant environmental advantages over conventional gasoline and diesel [1][2][3]. However, its thermal combustion is often

• , CuO surfaces with low indexes (including (110), (111), (101), (010), (011) and (001)) have been systematically screened under the scheme of density functional theory. The stability of these surfaces has been reported earlier as (010) > (011) > (100) > (101) > (110) > (001) [21], according to which 001

Surface energy of nanoparticles – influence of particle size and structure

• Dieter Vollath,
• Franz Dieter Fischer and
• David Holec

Beilstein J. Nanotechnol. 2018, 9, 2265–2276, doi:10.3762/bjnano.9.211

• that, except for the hydrogen atom, exact solutions of this equation do not exist. Therefore, a large number of methods for numerical solutions have been developed. Most successful are calculations based on density functional theory (DFT). This kind of modelling has some restrictions, i.e., the

• application of this computational strategy can be found in papers from Medasani et al. [49][58][59]. Figure 16 displays the results for calculations of the surface energy of silver particles [49][58]. (The abbreviation DFT-GGA stands for density functional theory using a generalized gradient approximation

Intrinsic ultrasmall nanoscale silicon turns n-/p-type with SiO₂/Si₃N₄-coating

• Dirk König,
• Daniel Hiller,
• Noël Wilck,
• Birger Berghoff,
• Merlin Müller,
• Sangeeta Thakur,
• Giovanni Di Santo,
• Luca Petaccia,
• Joachim Mayer,
• Sean Smith and
• Joachim Knoch

Beilstein J. Nanotechnol. 2018, 9, 2255–2264, doi:10.3762/bjnano.9.210

• Moore’s law to reach the Si-crystallization limit of ca. 1.5 nm [15]. In our present work, we prove by hybrid-density functional theory (h-DFT) simulations and synchrotron-based long-term ultraviolet photoelectron spectroscopy (UPS) that usn-Si indeed can have a massive ΔE of their electronic density of

Lead-free hybrid perovskites for photovoltaics

• Oleksandr Stroyuk

Beilstein J. Nanotechnol. 2018, 9, 2209–2235, doi:10.3762/bjnano.9.207

• ]. Calculations by the density functional theory (DFT) indicated that a partial substitution of Cs+ with Rb+ should considerably increase the stability of CsSnI3 [117]. To avoid a partial conversion of Sn2+ into Sn4+, the latter acting as charge carrier traps in ASnX3 HPs, it was suggested to deposit the

Metal-free catalysis based on nitrogen-doped carbon nanomaterials: a photoelectron spectroscopy point of view

• Mattia Scardamaglia and
• Carla Bittencourt

Beilstein J. Nanotechnol. 2018, 9, 2015–2031, doi:10.3762/bjnano.9.191

• molecular dynamics combined with analytical potential and density functional theory methods, Lehtinen et al. reported on the influence of the ion kinetic energy and mass on the probability of defect formation during irradiation of suspended graphene sheets and single-walled CNTs [86]. Being proportional to

Recent highlights in nanoscale and mesoscale friction

• Andrea Vanossi,
• Dirk Dietzel,
• Andre Schirmeisen,
• Ernst Meyer,
• Rémy Pawlak,
• Thilo Glatzel,
• Marcin Kisiel,
• Shigeki Kawai and
• Nicola Manini

Beilstein J. Nanotechnol. 2018, 9, 1995–2014, doi:10.3762/bjnano.9.190

• spring dictating the friction response. Using the Prandtl–Tomlinson model parameterized using density-functional theory calculations including the internal degrees of freedom of the molecule and its interactions with the underlying surface, the friction patterns were numerically reproduced as a result of

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

• 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

• . In this work, the electronic properties and catalytic behaviour for HER of SnSe2(1−x)S2x (x = 0, 0.125, 0.25, 0.375, 0.5, 0.625, 0.750, 0.875 and 1.0) monolayers were investigated by density functional theory (DFT). It was shown that band gap and catalytic activity of these alloys can be continuously

• functional theory (DFT) computations. The results showed SnSe2(1−x)S2x alloys with continuously changing bandgaps from 0.8 eV for SnSe2 to 1.59 eV for SnS2. The band structure of a SnSe2(1−x)S2x monolayer can be further tuned by applied compressive and tensile strain. Moreover, tensile strain provides a

Uniform cobalt nanoparticles embedded in hexagonal mesoporous nanoplates as a magnetically separable, recyclable adsorbent

• Can Zhao,
• Yuexiao Song,
• Tianyu Xiang,
• Wenxiu Qu,
• Shuo Lou,
• Xiaohong Yin and
• Feng Xin

Beilstein J. Nanotechnol. 2018, 9, 1770–1781, doi:10.3762/bjnano.9.168

• calculated at a relative pressure range of 0.05–0.2. The pore size distribution was determined using nonlocal density functional theory (NLDFT) with the slit pore model using the adsorption branch of the nitrogen isotherm. The magnetic properties of the NPLs were investigated by a vibrating sample

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

• highly challenging work because it requires sensors with an ultra-high level of sensitivity. By using density functional theory, here we demonstrate that the adsorption of a paramagnetic unpaired free radical gas (NO) on a monolayer of XS2 (X = Mo, W) can trigger the transition from semiconductor to half

• , only few possess all necessary properties and many of them are unstable. Therefore, to explore more experimentally feasible and stable half-metallic materials is highly desirable. In this paper, a density functional theory (DFT) study is carried out to show that monolayer XS2 (X = Mo, W) can

Absence of free carriers in silicon nanocrystals grown from phosphorus- and boron-doped silicon-rich oxide and oxynitride

• Daniel Hiller,
• Julian López-Vidrier,
• Keita Nomoto,
• Michael Wahl,
• Wolfgang Bock,
• Tomáš Chlouba,
• František Trojánek,
• Sebastian Gutsch,
• Margit Zacharias,
• Dirk König,
• Petr Malý and
• Michael Kopnarski

Beilstein J. Nanotechnol. 2018, 9, 1501–1511, doi:10.3762/bjnano.9.141

• -atoms for samples with 0.6–0.7 atom % P. It appears more consistent with the available data that P-induced defects (e.g., from interstitial P in the Si NCs or SiOx:P-related states at the surface) cause the PL quenching, as supported by density functional theory (DFT) calculations [29][41]. In that

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

• of the N atom [12][29][30]. Computational Methods First-principles calculations were performed based on density functional theory (DFT) as implemented in the plane wave basis VASP code [31][32][33]. A generalized gradient approximation (GGA) in the Perdew, Burke, and Ernzerhof (PBE) form exchange

Chemistry for electron-induced nanofabrication

• Petra Swiderek,
• Hubertus Marbach and
• Cornelis W. Hagen

Beilstein J. Nanotechnol. 2018, 9, 1317–1320, doi:10.3762/bjnano.9.124

• that includes multilayer precursor coverage to describe FEBID processes at lower temperatures or with less volatile precursors [30]. Using density functional theory (DFT) calculations, new light was also shed on an experimentally well investigated precursor, namely (CH3–C5H4)Pt(CH3)3. The interaction

Induced smectic phase in binary mixtures of twist-bend nematogens

• Anamarija Knežević,
• Irena Dokli,
• Marin Sapunar,
• Suzana Šegota,
• Ute Baumeister and
• Andreja Lesac

Beilstein J. Nanotechnol. 2018, 9, 1297–1307, doi:10.3762/bjnano.9.122

• . b) A sketch of intercalated smectic phase of a BB–CBI mixture comprising the ratio of two molecules of BB versus one molecule of CBI (blue square). The phase behaviour and molecular length, L, obtained at the B3LYP/6-31G level of density functional theory (DFT). The phase transition temperature (°C

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

• modern computing tools. The non-equilibrium Green function (NEGF) method with density functional tight-binding (DFTB) scheme or density functional theory (DFT) scheme is used to calculate the electrical conductance of molecular structures consisting of atoms of various elements with high accuracy [8

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

• , electronic and optical properties using density functional theory (DFT), hybrid functional and Bethe–Salpeter equation (BSE) approaches. We find that the exfoliation of single-layer SiAs2 and GeAs2 is highly feasible and in principle could be carried out experimentally by mechanical cleavage due to the

• . Furthermore, band-gap tuning is also possible by application of tensile strain. Our results highlight a new family of 2D materials with great potential for solar cell applications. Keywords: density functional theory (DFT); photovoltaic applications; solar cell; two-dimensional semiconductors; Introduction

• . Computational Details Density functional theory (DFT) using plane wave Vienna ab initio simulation package (VASP) code is used for first-principle calculations for this study [11][12]. The geometry optimisation is done with generalized gradient approximation in the Perdew–Burke–Ernzerhof form (GGA-PBE) exchange