DFT calculations of the structure and stability of copper clusters on MoS₂

• Cara-Lena Nies and
• Michael Nolan

Beilstein J. Nanotechnol. 2020, 11, 391–406, doi:10.3762/bjnano.11.30

• are actually unstable. The effect of the vacancy is localised around the vacancy site. Finally, on both the pristine and the defective MoS2 monolayer, the density-of-states analysis shows that the adsorption of Cu introduces new electronic states as a result of partial Cu oxidation, but the metallic

• vacancy on the adsorption energy and geometry of single Cu adatoms and the Cu4 clusters. The results of this investigation show that the stability of small Cun clusters on a MoS2 ML is driven mainly by Cu–Cu interactions and not dependent on whether the cluster is 2D or 3D. Further, the density-of-states

• Å of the Mo–S distance in the bare ML (2.41 Å). Thus, no significant structural distortion occurs in MoS2 after Cu adsorption. We conclude, that there is no clear correlation between the Cu–S or Mo–S distances and the favourability of a binding site. Analysis of the density of states (DOS) (see

Anomalous current–voltage characteristics of SFIFS Josephson junctions with weak ferromagnetic interlayers

• Tairzhan Karabassov,
• Anastasia V. Guravova,
• Aleksei Yu. Kuzin,
• Elena A. Kazakova,
• Shiro Kawabata,
• Boris G. Lvov and
• Andrey S. Vasenko

Beilstein J. Nanotechnol. 2020, 11, 252–262, doi:10.3762/bjnano.11.19

• interlayers in the diffusive limit. The problem is solved in the framework of the nonlinear Usadel equations. We consider the case of a strong tunnel barrier such that the left SF and the right FS bilayers are decoupled. We calculate the density of states (DOS) in SF bilayers using a self-consistent numerical

• dependence [8][9][10][11][12], Josephson critical current oscillations [13][14][15][16][17][18][19][20][21][22][23][24][25][26][27][28][29][30][31][32][33][34][35][36][37][38][39][40][41], and density of states (DOS) oscillations [42][43][44][45]. S/F hybrid structures have many promising applications in

• interesting nonmonotonic behavior for weak ferromagnetic interlayers, i.e., small enough exchange fields. The reason for this behavior is the shape of the density of states in the F layer. At small exchange fields the decay length of superconducting correlations in the ferromagnetic material, ξh, is large

Nonequilibrium Kondo effect in a graphene-coupled quantum dot in the presence of a magnetic field

• Levente Máthé and
• Ioan Grosu

Beilstein J. Nanotechnol. 2020, 11, 225–239, doi:10.3762/bjnano.11.17

• does not show up in the density of states and in the differential conductance for zero chemical potential due to the linear energy dispersion of graphene. An analytical method to calculate self-energies is also developed which can be useful in the study of graphene-based systems. Conclusion: Our

• carriers is described by a 2D Dirac-like equation. Therefore, they are often called 'relativistic' massless fermions even if they move with a speed which is about 300 times smaller than the speed of light. The density of states (DOS) is proportional to the absolute value of energy [53]. For all of the

Semitransparent Sb₂S₃ thin film solar cells by ultrasonic spray pyrolysis for use in solar windows

• Jako S. Eensalu,
• Atanas Katerski,
• Erki Kärber,
• Lothar Weinhardt,
• Monika Blum,
• Clemens Heske,
• Wanli Yang,
• Ilona Oja Acik and
• Malle Krunks

Beilstein J. Nanotechnol. 2019, 10, 2396–2409, doi:10.3762/bjnano.10.230

• , is found at 151 eV and ascribed to Sb 5s-derived states by comparison with band structure and density of states calculations [50]. Lastly, transitions from the upper valence band of Sb2S3 can be found centered at around 156 eV. These transitions were identified in line with atom-decomposed density of

• states prediction in the valence band of Sb2S3, calculated from first principles [56]. The overall spectral shape of the Sb2S3 thin films, as-prepared and after annealing, agree very well with the Sb2S3 reference powder. In contrast, no evidence for S–O bonds can be found in the Sb2S3 thin film spectra

Deterministic placement of ultra-bright near-infrared color centers in arrays of silicon carbide micropillars

• Stefania Castelletto,
• Abdul Salam Al Atem,
• Faraz Ahmed Inam,
• Hans Jürgen von Bardeleben,
• Sophie Hameau,
• Ahmed Fahad Almutairi,
• Gérard Guillot,
• Shin-ichiro Sato,
• Alberto Boretti and
• Jean Marie Bluet

Beilstein J. Nanotechnol. 2019, 10, 2383–2395, doi:10.3762/bjnano.10.229

• the local density of states of the emitters is needed. So far, other photonics structures in SiC have been shown, such as photonic crystal cavities in cubic SiC for enhancing the emission of the divacancy VSiVC and of VSi [18][46][47], microdisks for enhancing visible interface defects [48][49

Improved adsorption and degradation performance by S-doping of (001)-TiO₂

• Xiao-Yu Sun,
• Xian Zhang,
• Xiao Sun,
• Ni-Xian Qian,
• Min Wang and
• Yong-Qing Ma

Beilstein J. Nanotechnol. 2019, 10, 2116–2127, doi:10.3762/bjnano.10.206

• -S3 sample has the largest ΔR, which is consistent with the XRD results. The XP spectra do not only provide information on the binding energy of the atoms but also on the total density of states (DOS) in the valence band of TiO2 [12][49]. In order to investigate if S-doping produces energy levels

Improvement of the thermoelectric properties of a MoO₃ monolayer through oxygen vacancies

• Wenwen Zheng,
• Wei Cao,
• Ziyu Wang,
• Huixiong Deng,
• Jing Shi and
• Rui Xiong

Beilstein J. Nanotechnol. 2019, 10, 2031–2038, doi:10.3762/bjnano.10.199

• oxygen vacancies leads to a sharp peak near the Fermi level in the density of states. This proves to be an effective way to enhance the ZT values of the MoO3 monolayer. The increased ZT values can reach 0.84 (x-axis) and 0.12 (y-axis) at 300 K. Keywords: Boltzmann transport theory; first-principles

• of the relaxation time τ, we apply the deformation potential (DP) theory [25] where τ is estimated by τ = μm*/e. The carrier mobility μ2D in 2D materials is given by Where m* is the effective mass and md is the density of states (DOS) mass determined by E1 is the DP constant and C2D is the elastic

• ratio of the Seebeck coefficient and the electrical conductivity along the x-axis and the y-axis at room temperature. Calculated (a) total electronic density of states (DOS) and projected DOS for (b) Mo and (c) O atoms of the MoO3 monolayer. The insets of (b) and (c) show the total charge density from

First principles modeling of pure black phosphorus devices under pressure

• Ximing Rong,
• Zhizhou Yu,
• Zewen Wu,
• Junjun Li,
• Bin Wang and
• Yin Wang

Beilstein J. Nanotechnol. 2019, 10, 1943–1951, doi:10.3762/bjnano.10.190

• zigzag and armchair BP devices can be understood by analyzing the band alignment of the system. This can be shown intuitively by plotting the partial density of states (PDOS) in the scattering region along the transport direction. Figure 5a and Figure 5b show the PDOS at the Fermi level of zigzag BP

Charge-transfer interactions between fullerenes and a mesoporous tetrathiafulvalene-based metal–organic framework

• Manuel Souto,
• Joaquín Calbo,
• Samuel Mañas-Valero,
• Aron Walsh and
• Guillermo Mínguez Espallargas

Beilstein J. Nanotechnol. 2019, 10, 1883–1893, doi:10.3762/bjnano.10.183

• a small bandgap calculated to be 0.90 eV in spin-up or α-channel, and 0.72 eV in spin-down or β-channel (Figure 6), slightly smaller than that predicted for pristine MUV-2 (0.86 eV in β-channel) [53]. Analysis of the projected density of states (PDoS) indicates that the valence band maximum (VBM) in

• −20.01 and −23.74 kcal/mol are calculated for C60@TTFTB in conformer A and B, respectively. Fullerene C60 is coloured in blue for better viewing. a) Projected density of states (PDoS) for the host–guest C60@MUV-2 system, with contributions from the TTF core, the secondary building unit (SBU), and the

Giant magnetoresistance ratio in a current-perpendicular-to-plane spin valve based on an inverse Heusler alloy Ti₂NiAl

• Yu Feng,
• Zhou Cui,
• Bo Wu,
• Jianwei Li,
• Hongkuan Yuan and
• Hong Chen

Beilstein J. Nanotechnol. 2019, 10, 1658–1665, doi:10.3762/bjnano.10.161

• states [27][28]. As for interfaces containing Ti and Ni atoms, spin up and spin down density of states at the Fermi level in the TiNiT-terminated structure are close to those in the TiNiB-terminated structure, and the spin up density of states at the Fermi level are higher than spin down density of

• states at the Fermi level. As for interfaces containing Ti and Al atoms, spin up and spin down density of states at the Fermi level in both TiAlT and TiAlB terminated structures are much lower than in TiNiT and TiNiB terminated structures, and the spin up density of states at the Fermi level are

• comparable to spin down density of states at the Fermi level. The ISP can be defined as ISP = (N↑ − N↓)/(N↑ + N↓), where N↑ and N↓ represent the spin up and spin down contributions to the total density of states (DOS) at the Fermi level, respectively. Table 1 shows that the calculated ISP of the TiAlB

Gas sensing properties of individual SnO₂ nanowires and SnO₂ sol–gel nanocomposites

• Alexey V. Shaposhnik,
• Dmitry A. Shaposhnik,
• Sergey Yu. Turishchev,
• Olga A. Chuvenkova,
• Stanislav V. Ryabtsev,
• Alexey A. Vasiliev,
• Xavier Vilanova,
• Francisco Hernandez-Ramirez and
• Joan R. Morante

Beilstein J. Nanotechnol. 2019, 10, 1380–1390, doi:10.3762/bjnano.10.136

• structure density of states is typical of native SnO2-x oxide covering the surface of pure metallic tin foils [37][38] and was confirmed for SnO2 powder samples by the presence of noticeable amounts of oxygen vacancies (Figure 7). XANES oxygen lines near K-edge spectra are presented in Figure 8. The fine

Imaging the surface potential at the steps on the rutile TiO₂(110) surface by Kelvin probe force microscopy

• Masato Miyazaki,
• Huan Fei Wen,
• Quanzhen Zhang,
• Yuuki Adachi,
• Jan Brndiar,
• Ivan Štich,
• Yan Jun Li and
• Yasuhiro Sugawara

Beilstein J. Nanotechnol. 2019, 10, 1228–1236, doi:10.3762/bjnano.10.122

• ]. Hence, we discuss a possible effect of orbit splitting. In STM studies, the local density of states (LDOS) of the orbit splitting has a large influence on the dipole moment of atomic species at the step edges. Although the orbit splitting has a big influence on the tunneling current, the influence on

Pure and mixed ordered monolayers of tetracyano-2,6-naphthoquinodimethane and hexathiapentacene on the Ag(100) surface

• Robert Harbers,
• Timo Heepenstrick,
• Dmitrii F. Perepichka and
• Moritz Sokolowski

Beilstein J. Nanotechnol. 2019, 10, 1188–1199, doi:10.3762/bjnano.10.118

• density of states is present. Their arrangement reveals that the orientation of the molecules is very close to the direction of the long diagonal of the unit cell. The hard-sphere model in Figure 2b, derived from LEED, indicates an included angle of about 1.5°. The alignment of the diagonal of the unit

• transfer is mediated by the electrons of the substrate, and, consequently both interacting orbitals exhibit at least some density of states at the Fermi edge. For the interpretation of the tunnel contrast and the assignment of the molecules, we use information from the mixed phase of TTT and TNAP on the Au

• mixed structure of TTT and TNAP on Au(111) the brighter molecules could be assigned to the donor type TTT molecules, while the TNAP molecules appeared darker. Hence, we propose that for HTPEN/TNAP the high density of states leading to the bright rows in the STM images at negative bias voltages is also

Synthesis and characterization of quaternary La(Sr)S–TaS₂ misfit-layered nanotubes

• Marco Serra,
• Erumpukuthickal Ashokkumar Anumol,
• Dalit Stolovas,
• Iddo Pinkas,
• Ernesto Joselevich,
• Reshef Tenne,
• Andrey Enyashin and
• Francis Leonard Deepak

Beilstein J. Nanotechnol. 2019, 10, 1112–1124, doi:10.3762/bjnano.10.111

• , and hence the lattice is compressed upon substitution of La by Sr atom. Any further Sr insertion leads to electron deficiency within the SrxLa1−xS–TaS2 misfits and to the weakening of cohesion between LaS and TaS2 layers. The electronic density-of-states (DOSs) for the misfits with a Sr content up to

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

• the decreasing values of ΔEsp. These results suggest that doped phosphorenes with large supercell and low dopant concentration should be in the focus for the fabrication of spintronic devices. Magnetism distribution Figure 4 shows the partial density of states (PDOSs) of Si- and S-doped phosphorenes

• phosphorene with (e) 2 × 2 × 1, (f) 3 × 3 × 1, (g) 4 × 4 × 1 and (h) 5 × 5 × 1 supercells, respectively. The Fermi level is shifted to 0 eV. Energy differences ΔEsp and net magnetic moments M as functions of the in-plane size of supercell. The partial density of states (PDOSs) of Si- and S-doped phosphorenes

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

• crystal structure of a monolayer of: (a) AcOCl , (b) BiOCl, (c) YOI and (d) ScOI. Partial and total density of states of monolayers of AcOBr, BaFBr, BiOBr, and CaFBr. The Fermi level is set to 0 eV. Partial and total density of states of monolayers of AcOCl, AlOCl, BaFCl, and BiOCl. The Fermi level is set

• to 0 eV. Partial and total density of states of monolayers of CrOF, GaOF, InOF, and LaOF. The Fermi level is set to 0 eV. Partial and total density of states of monolayers of BiOI, LaOI, ScOI and YOI. The Fermi level is set to 0 eV. Band structures of monolayers AcOBr, BaFBr, BiOBr, and CaFBr, using

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

• an STM image is a map of the local electronic density of states (LDOS), such electronic modifications may be visualized in real space. When STM is operated at solid–liquid interfaces, the capillary force due to the meniscus formed between the tip and the surface could be utilized for mechanically

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

• exchange–correlation functionals, we compared the density of states obtained using BH or the Perdew–Burke–Ernzerhoff (PBE) functional [63]. The data presented in Supporting Information File 1, Figure S1, shows that the DOS are almost identical for VPP, MnPP and FePP, while for three other molecules a

• effect on the electronic structure of the molecule is strong enough to change the magnetization of the adsorbed molecule (see Supporting Information File 1, Figure S5 left panel, for details of the projected density of states of NiPP at the “i” and “b” points). The density of states of the “i” and “b

• ” positions shows that in the bridge position the 3d orbital at 1.3 eV above the Fermi level is relatively localized from an energetically point of view. At the “i” position it interacts with the silver substrate, leading to a very broad density of states that is in the vicinity of the Fermi level

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

• . Thus, the energy dispersion relation of AGNR is developed considering the molecular adsorption effect using a tight binding (TB) method. The carrier velocity is calculated based on the density of states (DOS) and carrier concentration (n) to obtain I–V characteristics and to monitor its variation in

• path forward to overcome the constraints of experimental approaches. The adsorption of gas molecules can modulate different electrical and physical properties of the GNRs, such as density of states (DOS), carrier concentration, carrier velocity, I–V characteristics, and energy band structure. On the

• theoretical studies have confirmed that the velocity of the electrons is a function of carrier concentration (n) and density of states (DOS). The electron’s velocity is directly proportional to the DOS at any instance. The carrier velocity in the AGNR can be obtained by the accumulative velocity of all the

Coexisting spin and Rabi oscillations at intermediate time regimes in electron transport through a photon cavity

• Vidar Gudmundsson,
• Hallmann Gestsson,
• Nzar Rauf Abdullah,
• Chi-Shung Tang,
• Andrei Manolescu and
• Valeriu Moldoveanu

Beilstein J. Nanotechnol. 2019, 10, 606–616, doi:10.3762/bjnano.10.61

• single-particle components, their probability distribution in the contact area of the short quantum wire, and depends on their energy and the density of states of the leads at the corresponding energy. The leads are quasi-1D with a sharply peaked density of states near the subband bottoms. Orbital

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

• preferable to H2O. As the projected density of states (Supporting Information File 1, Figure S3) shows, we note that there is an overlapping of the p- and d-orbitals of the CO2 absorbed structure located at around −1.36/−0.46 eV. This is the result of the strong interaction between CO2 and Mo-doped BN

Transport signatures of an Andreev molecule in a quantum dot–superconductor–quantum dot setup

• Zoltán Scherübl,
• András Pályi and
• Szabolcs Csonka

Beilstein J. Nanotechnol. 2019, 10, 363–378, doi:10.3762/bjnano.10.36

• obtained from the leading-order term in Fermi’s golden rule as where α {L,R} is the lead index, is a characteristic tunneling rate between the normal lead Nα and the SC–QD–SC system, ρNα is the density of states at the Fermi energy in the lead Nα, and is the Fermi function. We calculate the stationary

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

• complicated as it could be interpreted as a map of the local charge density of states of the surface at the Fermi level [6]. Therefore, depending on tip type and its electronic charge state, different relative contrasts of the atoms on the surface, including even reversal of contrast, are obtained in STM

• inequivalent. Since, b atoms have a greater contribution to the density of states close to Fermi energy compared to a atoms, they are imaged as bright spots at low bias voltages based on the STM investigations. These b atoms form a new larger triangular structure in STM images (two lattice points in this

• slight difference in two different regions. Also, there is a small gradual increase in height starting midway through the STM image, which suggests a change in overall local density of states (LDOS) or topography. Line profiles of the force and STM topography in the two regions are given in the figure

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

• states (DOS) when embedded in SiO2 or Si3N4. We use further h-DFT results of a Si-nanowire (NWire) covered in SiO2 and Si3N4 to examine the device behaviour of an undoped Si-NWire FET based solely on CMOS-compatible materials (e.g., Si, SiO2, Si3N4) using the nonequilibrium Green’s function (NEGF

Dumbbell gold nanoparticle dimer antennas with advanced optical properties

• Janning F. Herrmann and
• Christiane Höppener

Beilstein J. Nanotechnol. 2018, 9, 2188–2197, doi:10.3762/bjnano.9.205

• additionally, which is usually blue-shifted from the LSPR. As a consequence of these dependencies, the effective local density of states (LDOS) varies. The observed spectral variations for geometrically similar dimers are likely correlated to the spread in the fluorescence enhancement factor. In principle