Electronic and magnetic properties of doped black phosphorene with concentration dependence

• Ke Wang,
• Hai Wang,
• Min Zhang,
• Yan Liu and
• Wei Zhao

Beilstein J. Nanotechnol. 2019, 10, 993–1001, doi:10.3762/bjnano.10.100

• electronic structure and magnetism of doped phosphorene. It is found that the stability of doped phosphorene improves continuously with increasing the supercell size and decreasing impurity concentration due to the reduction of deformation. The stability of pristine phosphorene is invariable. The band

• alternative method to tune the magnetism and electronic structure of black phosphorene, which might be beneficial for its application in future spintronic devices. Keywords: doped black phosphorene; electronic properties; first principles; magnetic properties; Introduction The successful preparation of

• impurity concentration were 4 × 4 × 1 and 1.56%, respectively. They found that the V, Cr, Mn and Fe impurities could change the magnetic properties of phosphorene to a dilute magnetic state. Wang et al. [26] tuned the electronic structure of phosphorene by doping with period-4 elements when the supercell

Structural and optical properties of penicillamine-protected gold nanocluster fractions separated by sequential size-selective fractionation

• Xiupei Yang,
• Zhengli Yang,
• Fenglin Tang,
• Jing Xu,
• Maoxue Zhang and
• Martin M. F. Choi

Beilstein J. Nanotechnol. 2019, 10, 955–966, doi:10.3762/bjnano.10.96

• very small particles and bulk materials, and that the dimensionally dependent changes in the electronic structure produce unusual characteristics [32]. The binding energies of the latter fraction are higher than those of the former fraction, further indicating that the gold cores of the latter were

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

• 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

• their phonon spectra (see Supporting Information File 1). There are no imaginary frequencies, and therefore the compounds are dynamically stable in the form of a 2D layer. Electronic properties In this section we discuss the electronic structure of the different monolayers. The total densities of states

• external electric field to a rippled MoS2 monolayer [45] or a MoS2 nanoribbon [46][47] causes important changes in the electronic structure and reduces the bandgap. Also, applying an electric field to a 2D material mimics the presence of a gate voltage [48], and understanding the resulting changes in the

Capillary force-induced superlattice variation atop a nanometer-wide graphene flake and its moiré origin studied by STM

• Loji K. Thomas and
• Michael Reichling

Beilstein J. Nanotechnol. 2019, 10, 804–810, doi:10.3762/bjnano.10.80

• potential for applications [14][15]. Many applications using graphene requires its electronic structure to be modified at the nanoscale. Positioning the top layer of a layered material at different orientations about the c-axis could produce different electronic surface profiles for the material [16]. Since

The effect of translation on the binding energy for transition-metal porphyrines adsorbed on Ag(111) surface

• Luiza Buimaga-Iarinca and
• Cristian Morari

Beilstein J. Nanotechnol. 2019, 10, 706–717, doi:10.3762/bjnano.10.70

• . Such modifications of the electronic structure are of great interest for all potential applications. Theoretical assessment of the adsorption mechanism of TMPP on silver in the framework of DFT ask for an accurate estimation of the van der Waals dispersive interactions, which are expected to be

• that is different from the rest. Secondly, for NiPP we note an anomalous behavior at the intermediate point. This is correlated to the anomalous magnetic behavior, to be discussed in the section dedicated to the electronic structure and magnetic properties. Let us comment on the practical importance of

• another, it will play an important role in the dynamics of the adsorbate on the surface. Electronic structure and magnetic properties We start our discussion with the magnetic properties of the adsorbed molecules. We found that the magnetic moments are stable with respect to a change in the position of

Review of time-resolved non-contact electrostatic force microscopy techniques with applications to ionic transport measurements

• Aaron Mascaro,
• Yoichi Miyahara,
• Tyler Enright,
• Omur E. Dagdeviren and
• Peter Grütter

Beilstein J. Nanotechnol. 2019, 10, 617–633, doi:10.3762/bjnano.10.62

• stretching factor, and τ* is the collective (or overall) time constant for the response [30]. Note that this stretched exponential behaviour is due to the correlated nature of ion transport, which depends on the atomic and electronic structure of the material, and not necessarily due to a distribution of

Quantification and coupling of the electromagnetic and chemical contributions in surface-enhanced Raman scattering

• Yarong Su,
• Yuanzhen Shi,
• Ping Wang,
• Jinglei Du,
• Markus B. Raschke and
• Lin Pang

Beilstein J. Nanotechnol. 2019, 10, 549–556, doi:10.3762/bjnano.10.56

• polarizability derivative, which in turn is due to a change in the ground-state electronic structure when the molecule adsorbs onto a metal surface. In addition, dynamic processes contribute, which are associated with the formation of hybrid states or charge transfer excitations between the molecule and the

• because the electronic structure of a metal–molecule system is very sensitive to the increase of the excitation photon energy [29]. In addition to the excitation energy, the chemical mechanism in SERS is sensitive to the local molecular environment and the property of the metal surface. As for the

• be the strong sulfur–metal bond itself with its effect on the electronic structure of the phenyl group that leads to the modification and CE of the Raman polarizability of the associated modes. Similarly, a direct modification of the magnitude of CE through a vibrational Stark effect is not expected

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

• monolayer. For the H2O adsorbed on the catalyst, the change in the electronic structure is less obvious than for CO2. This is in good agreement with the observed interaction between CO2 and the Mo-doped BN monolayer, which is stronger than that of H2O with the catalyst. Therefore, the Mo-doped BN monolayer

• of gases on BN nanomaterials [35][45][47]. The transition metal atoms were produced by density functional semi-core pseudopotential (DSPP), and the valence electronic structure is shown in Supporting Information File 1, Table S7, in which the core electrons are replaced by a single effective

Amorphous Ni_xCo_yP-supported TiO₂ nanotube arrays as an efficient hydrogen evolution reaction electrocatalyst in acidic solution

• Yong Li,
• Peng Yang,
• Bin Wang and
• Zhongqing Liu

Beilstein J. Nanotechnol. 2019, 10, 62–70, doi:10.3762/bjnano.10.6

• adding an additional metal element to these mono-metal posphides, the electronic structure and surface properties of the phosphides can be intrinsically altered that may greatly improve the catalytic performance. Compared to mono-metal phosphides, some binary metal phosphides (MgFeP, FeNiP, NiCoP, etc

• .) demonstrate a superior electrochemical performance. Because the ternary phases provide a synergistic effect, these bi-metal phosphides provide good electrical conductivity and electronic structure [15][16][17]. Among the bi-metal phosphides, Ni–Co–P catalysts have been intensively investigated. The similar

Surface plasmon resonance enhancement of photoluminescence intensity and bioimaging application of gold nanorod@CdSe/ZnS quantum dots

• Siyi Hu,
• Yu Ren,
• Yue Wang,
• Jinhua Li,
• Junle Qu,
• Liwei Liu,
• Hanbin Ma and
• Yuguo Tang

Beilstein J. Nanotechnol. 2019, 10, 22–31, doi:10.3762/bjnano.10.3

• fluorescence enhancement by organizing QDs on GNRs, and Anjali Kshirsagar et al. reported the electronic structure of free-standing and gold-attached passivated CdSe nanorods [24][25]. These studies covered the synthesis of GNR@CdSe/ZnS nanoparticles using different methods; however, most of these synthesis

Apparent tunneling barrier height and local work function of atomic arrays

• Neda Noei,
• Alexander Weismann and
• Richard Berndt

Beilstein J. Nanotechnol. 2018, 9, 3048–3052, doi:10.3762/bjnano.9.283

• the average of the work function of the tip and the sample [21][22]. A closer look shows that factors like the image potential of the tunneling electron or the electronic structure of the electrodes complicate matters [23][24][25][26]. I still varies exponentially with z, but is replaced with an

Investigation of CVD graphene as-grown on Cu foil using simultaneous scanning tunneling/atomic force microscopy

• Majid Fazeli Jadidi,
• Umut Kamber,
• Oğuzhan Gürlü and
• H. Özgür Özer

Beilstein J. Nanotechnol. 2018, 9, 2953–2959, doi:10.3762/bjnano.9.274

• an inequivalent electronic structure in HOPG or multilayer graphene due to the presence of a carbon atom or a hollow site underneath. In this work, we report small-amplitude, simultaneous STM/AFM imaging using a metallic (tungsten) tip, of the graphene surface as-grown by chemical vapor deposition

• scanning tunneling microscopy (STM) and atomic force microscopy (AFM) by various groups [3]. The interaction of graphene with its substrate affects the STM measurements and that casts doubts on its electronic structure. Having the possibility to make simultaneous STM and AFM measurements, on the same area

Graphene-enhanced metal oxide gas sensors at room temperature: a review

• Dongjin Sun,
• Yifan Luo,
• Marc Debliquy and
• Chao Zhang

Beilstein J. Nanotechnol. 2018, 9, 2832–2844, doi:10.3762/bjnano.9.264

• for semiconductor gas sensors [6]. Graphene oxide (GO), as a derivative of graphene, is prepared via the oxidation of graphene. Epoxy groups, hydroxy groups and defects are produced at the surface when oxidizing graphene [7][8][9][10]. These variations will alter the electronic structure of graphene

Biomimetic surface structures in steel fabricated with femtosecond laser pulses: influence of laser rescanning on morphology and wettability

• Camilo Florian Baron,
• Alexandros Mimidis,
• Daniel Puerto,
• Evangelos Skoulas,
• Emmanuel Stratakis,
• Javier Solis and
• Jan Siegel

Beilstein J. Nanotechnol. 2018, 9, 2802–2812, doi:10.3762/bjnano.9.262

• Camilo Florian Baron Alexandros Mimidis Daniel Puerto Evangelos Skoulas Emmanuel Stratakis Javier Solis Jan Siegel Laser Processing Group, Instituto de Óptica, IO-CSIC, Serrano 121, 28006 Madrid, Spain Institute of Electronic Structure and Laser (IESL), Foundation for Research and Technology

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

• definition of the particle size. A more realistic definition of the particle size is possible only by a detailed analysis of the electronic structure obtained from initio calculations. Except for minor variations caused by changes in the structure, only a minor dependence of the surface energy on the

• to take care of the “electron spill-out”. De Heer proposed a correction of the particle radius of approximately 0.045–0.079 nm. According to the results of a very detailed study of the electronic structure by Holec et al. [53], the value for the correction of the diameter should be in the range of an

• 0.045 nm to 0.079 nm. According to the results of a very detailed study of the electronic structure by Holec et al. [53] the value for the correction of the diameter should be in the range of an atomic diameter (≈0.288 nm). Figure 16 displays the original values of the surface energy and that after

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

• ) approach. Following an explanation of the theoretical and experimental methods used, we turn to results for Si-NCs obtained from h-DFT. Here, we focus on the electronic structure of Si-NCs as a function of the embedding dielectric and its thickness of up to 3 monolayers (MLs). The latter dependence

• optimized geometries, their electronic structure was calculated again by testing and optimizing the MO-BS wavefunction ensemble with the B3LYP hybrid DF [19][20] and the Gaussian-type 6-31G(d) MO-BS which contains d-polarization functions (B3LYP/6-31G(d)) [21] to describe the strong polar nature of atomic

• electronic structure of the Si233(NH2)87(OH)81 NWire allows ΔE values to be established for NWire electronic devices with a combined SiO2-/Si3N4-coating such as an undoped self-blocking p-channel FET (Figure 7). Using the ΔE value obtained from the Si233(NH2)87(OH)81 NWire approximant and above-described UPS

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

• ) energies. A quarter of the target was cut out for a better visualization. (b) Impact of an ion onto a carbon nanotube, a quasi-1D system. The excess energy is dissipated in only two directions, which may affect the temperature profile and give rise to additional defects. (c) The sketch of the electronic

• structure of bulk and nanoscale objects, illustrating the so-called “phonon bottleneck” phenomenon. The excitation relaxation time is enhanced when the spacing between the size-quantized energy levels ΔE is larger than the vibrational energy ħω. This mechanism is discussed for illustration purposes only

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

• %) and tensile (14%) strain can trigger the semiconductor–metal transition in the SnSe2 monolayer. Furthermore, Scalise et al. [15] showed that the electronic structure of the MoS2 monolayer can be reversibly tuned from direct to indirect by applying strain (ca. 2%). Much research effort has been devoted

• trace amounts of Pt nanoparticles interacting with defect-rich SnS2; the results demonstrated that SnS2 may offer new perspectives regarding a utilization in HER. The catalytic activity for HER shows great dependence on the electronic structure of the catalyst. As alloying and strain can be used to tune

Electronic conduction during the formation stages of a single-molecule junction

• Atindra Nath Pal,
• Tal Klein,
• Ayelet Vilan and
• Oren Tal

Beilstein J. Nanotechnol. 2018, 9, 1471–1477, doi:10.3762/bjnano.9.138

• between the two conductance pathways via the molecular bridge and across the metallic one is characterized in terms of additive independent conductance pathways, quantum interference between the two pathways, and deformed electronic structure by the presence of molecules. Finally, we reveal the different

• by two main channels, each with lower conductance contribution than 1 G0. The deviation from the trivial channel distribution can stem from distorted local electronic structure at the single-atom junction due to the presence of the molecular bridge or other nearby adsorbed molecules, such that the

• distance). Alternatively, quantum interference between the molecular and the atomic pathways can generate such nontrivial channel distribution. The first option (i.e., distortion of the local electronic structure) should also lead to asymmetric widening of the 1 G0 peak in the conductance histogram towards

Robust midgap states in band-inverted junctions under electric and magnetic fields

• Álvaro Díaz-Fernández,
• Natalia del Valle and
• Francisco Domínguez-Adame

Beilstein J. Nanotechnol. 2018, 9, 1405–1413, doi:10.3762/bjnano.9.133

• states arising in the single-junction configuration is robust against crossed electric and magnetic fields. In addition, Landau levels of electron states lying in the semiconductor bands can be tailored by the electric field. Finally, the electronic structure of band-inverted junctions when the magnetic

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

• external strain. All these materials possess heavy elements and the strong SOC can induce a band inversion, which is a typical mechanism for TIs [26][27]. The experimentally observed pressure-induced phase transition in ThTaN3 indicates that the electronic structure of 3D ThTaN3 is likely very sensitive to

• (Figure 1c), the band gap reduction is significantly high (0.26 eV) after the incorporation of SOC. Then we turned to study the effect of strain [37] on the electronic structure of c-PV ThTaN3 by applying a hydrostatic strain ranging from −10% (compressive strain) to +15% (tensile strain) on 3D ThTaN3. As

• great potential for application of ThTaN3 in electronics. As eluded to above, the effect of SOC on the band gap of ThTaN3 is significant. It is therefore important to further study the effect of strain on the electronic structure of ThTaN3 in the presence of SOC (Figure 3). For strain-free ThTaN3, the

Theoretical study of strain-dependent optical absorption in a doped self-assembled InAs/InGaAs/GaAs/AlGaAs quantum dot

• Tarek A. Ameen,
• Hesameddin Ilatikhameneh,
• Archana Tankasala,
• Yuling Hsueh,
• James Charles,
• Jim Fonseca,
• Michael Povolotskyi,
• Jun Oh Kim,
• Sanjay Krishna,
• Monica S. Allen,
• Jeffery W. Allen,
• Rajib Rahman and
• Gerhard Klimeck

Beilstein J. Nanotechnol. 2018, 9, 1075–1084, doi:10.3762/bjnano.9.99

• -based projection methods [14][15]. Each atom has 20 orbitals in the sp3d5s*_SO tight-binding basis. Strain and electronic structure simulations of such large systems are computationally demanding and require highly scalable computational codes. The code used for our simulations is the Nano Electronic

• expressions for the strain components in quantum wells are = (aGaAs − aInAs)/aInAs and [24], where a is the lattice constant. Electronic structure and absorption The eigenstates of the system were calculated with a Hamiltonian constructed from semi-empirical tight-binding sp3d5s*_SO basis. The Slater–Koster

An implementation of spin–orbit coupling for band structure calculations with Gaussian basis sets: Two-dimensional topological crystals of Sb and Bi

• Sahar Pakdel,
• Mahdi Pourfath and
• J. J. Palacios

Beilstein J. Nanotechnol. 2018, 9, 1015–1023, doi:10.3762/bjnano.9.94

• insulator, and to mono- and multilayer Sb(111) (also known as antimonene), the former being a trivial semiconductor and the latter a topological semimetal featuring topologically protected surface states. Keywords: antimonene; electronic structure; Sb few-layers; spin–orbit coupling (SOC); topological

• parameters to the specific structural variations which also needs to be parametrized [10]. On the opposite side of sophistication, the electronic structure of topological materials can be evaluated through density functional theory (DFT). According to the type of basis sets, DFT codes fall into two broad

• once a standard non-relativistic or scalar relativistic DFT calculation based on localized orbitals has been performed. Methodology Gaussian basis sets The accuracy of electronic structure calculations is limited, not only by functional, but also by the basis set used to expand the wave functions. When

Cyclodextrin inhibits zinc corrosion by destabilizing point defect formation in the oxide layer

• Abdulrahman Altin,
• Maciej Krzywiecki,
• Adnan Sarfraz,
• Cigdem Toparli,
• Claudius Laska,
• Philipp Kerger,
• Aleksandar Zeradjanin,
• Karl J. J. Mayrhofer,
• Michael Rohwerder and
• Andreas Erbe

Beilstein J. Nanotechnol. 2018, 9, 936–944, doi:10.3762/bjnano.9.86

• conductive, not inhibiting further corrosion. The oxide formed on metallic Zn has noticeably different properties than crystalline bulk ZnO, due to the presence of different point defects, which have a strong effect on the electronic structure of the oxide [21][22]. ADXPS was utilized to understand defect

• levels, electronic structure, and chemical composition of the zinc surface, based on a previously established method [23][24]. Results from the β-CD/ZnO system are shown in Figure 3. Take-off-angles (TOA) close to 90° probe deeper into the volume of the sample, while low TOAs weigh surface contributions

• from impurities collected through the sample transfer. Due to the high symmetry of the Zn 2p3/2 peak, analysis of the Auger parameter α was needed to understand the electronic structure of the layer (Figure 3c). Figure 3d shows the Zn 3d region, including an inset with the depth dependence of the ZnO

Inelastic electron tunneling spectroscopy of difurylethene-based photochromic single-molecule junctions

• Youngsang Kim,
• Safa G. Bahoosh,
• Dmytro Sysoiev,
• Thomas Huhn,
• Fabian Pauly and
• Elke Scheer

Beilstein J. Nanotechnol. 2017, 8, 2606–2614, doi:10.3762/bjnano.8.261

• Konstanz, Germany Department of Chemistry, University of Konstanz, 78457 Konstanz, Germany Okinawa Institute of Science and Technology Graduate University, Onna-son, Okinawa 904-0395, Japan 10.3762/bjnano.8.261 Abstract Diarylethene-derived molecules alter their electronic structure upon transformation

• particularly promising because of the negligible change of molecular length between the two isomers (i.e., open and closed forms) and the possibility for further chemical functionalization [13][14]. The isomerization upon illumination with appropriate wavelengths tunes the electronic structure of the molecules