Theoretical study of the electronic and optical properties of a composite formed by the zeolite NaA and a magnetite cluster

• Joel Antúnez-García,
• Roberto Núñez-González,
• Vitalii Petranovskii,
• H’Linh Hmok,
• Armando Reyes-Serrato,
• Fabian N. Murrieta-Rico,
• Mufei Xiao and
• Jonathan Zamora

Beilstein J. Nanotechnol. 2025, 16, 44–53, doi:10.3762/bjnano.16.5

• the rest of electronic states as valence states. For integration in the reciprocal space, a 3 × 3 × 3 mesh (14 k-points in the irreducible Brillouin Zone (IBZ)) is used during the self-consistent cycle, and a 6 × 6 × 6 mesh (112 k-points in IBZ) for the calculation of density of states and optical

• zeolite, which exhibits no magnetic behavior. Notably, a pair of bands at 4.5 and 5.2 eV emerge within the forbidden zone. Previous research [60] has shown that these bands arise from the Na–O interaction and make a relatively low contribution to the total density of states (TDOS). In Figure 3b, when the

• of the isolated cluster. Given the observed structural modifications of the cluster when integrated into the zeolite (Figure 2), it is expected that its electronic properties would also undergo changes. Figure 4a displays the total density of states (TDOS) for the NaA zeolite, featuring a primary

Strain-induced bandgap engineering in 2D ψ-graphene materials: a first-principles study

• Kamal Kumar,
• Nora H. de Leeuw,
• Jost Adam and
• Abhishek Kumar Mishra

Beilstein J. Nanotechnol. 2024, 15, 1440–1452, doi:10.3762/bjnano.15.116

• , we performed EBS and density of states (DOS) calculations (Figure 1) alongside projected orbital calculations of the different atoms to understand their contributions to the electronic states. Our calculations reveal no gap between the energy bands in both ψ-graphene and ψ-graphone (Figure 1a,b

• ), with finite states present at the Fermi level (Ef). The dominant energy orbitals in the projected density of states (PDOS) of ψ-graphene and ψ-graphone are the outermost C 2p orbitals. In the fully hydrogenated form, that is, in ψ-graphane, we note a discernible separation of 3.78 eV between the

Quantum-to-classical modeling of monolayer Ge₂Se₂ and its application in photovoltaic devices

• Anup Shrivastava,
• Shivani Saini,
• Dolly Kumari,
• Sanjai Singh and
• Jost Adam

Beilstein J. Nanotechnol. 2024, 15, 1153–1169, doi:10.3762/bjnano.15.94

• Ge2Se2 using its electronic band structure and density of states, as shown in Figure 3. To maintain a high degree of accuracy, we calculated the band structure using the HSE06 functional, and the band dispersion along the high symmetry paths Γ-X-S-Y-Γ in the first Brillouin zone, as shown in Figure 3

• valleys provides extra carrier pockets for transportation, further increasing carrier mobility. Also, the larger valley degeneracy will increase the density of states (DOS) effective mass without influencing the carrier mobility. We have also calculated the total DOS to understand and justify the band

• ), conduction/valence band density of states, electron/hole mobility, electron affinity, and work function can be derived from the initial band energy calculation. We calculated the effective masses of electrons and holes as = 0.167me and = 0.1768me, respectively, which are very close to the values ( = 0.17me

Electron-induced ligand loss from iron tetracarbonyl methyl acrylate

• Hlib Lyshchuk,
• Atul Chaudhary,
• Thomas F. M. Luxford,
• Miloš Ranković,
• Jaroslav Kočišek,
• Juraj Fedor,
• Lisa McElwee-White and
• Pamir Nag

Beilstein J. Nanotechnol. 2024, 15, 797–807, doi:10.3762/bjnano.15.66

• higher vibrational density of states. It is well established that, upon vertical electron removal, which can create a cation in many different electronic states, the cation relaxes to its electronic ground state on an ultrafast timescale (typically via a series of conical intersections). The excess

Exploring disorder correlations in superconducting systems: spectroscopic insights and matrix element effects

• Vyacheslav D. Neverov,
• Alexander E. Lukyanov,
• Andrey V. Krasavin,
• Alexei Vagov,
• Boris G. Lvov and
• Mihail D. Croitoru

Beilstein J. Nanotechnol. 2024, 15, 199–206, doi:10.3762/bjnano.15.19

• superconducting systems, going beyond the traditional assumption of spatially uncorrelated disorder. In particular, we investigate the influence of disorder correlations on key spectroscopic superconductor properties, including the density of states, as well as on the matrix elements of the superconducting

• disordered amorphous superconductors [50] revealed that in the regime of superconductor–insulator transition the superconducting gap is stable, whereas the coherence peaks in the single-particle density of states (DOS) disappear. Following this observation, it was suggested that the system exhibits

• decreasing α, as demonstrated when comparing the results for α = 0 and α = 2. Furthermore, another distinct feature of the state behavior becomes apparent: In the context of uncorrelated disorder, the emergence of density of states into coherent peaks occurs at a slower rate. This gradual ascent aligns with

CdSe/ZnS quantum dots as a booster in the active layer of distributed ternary organic photovoltaics

• Gabriela Lewińska,
• Piotr Jeleń,
• Zofia Kucia,
• Maciej Sitarz,
• Łukasz Walczak,
• Bartłomiej Szafraniak,
• Jerzy Sanetra and
• Konstanty W. Marszalek

Beilstein J. Nanotechnol. 2024, 15, 144–156, doi:10.3762/bjnano.15.14

• : The imaginary part function is described by: where Eg is the band gap of the material, E0 is the peak in the joint density of states, Θ is the Heaviside theta function, Γ is the broadening parameter, and A is a prefactor. The refractive indices and extinction coefficients as functions of the

Density functional theory study of Au-fcc/Ge and Au-hcp/Ge interfaces

• Olga Sikora,
• Małgorzata Sternik,
• Benedykt R. Jany,
• Franciszek Krok,
• Przemysław Piekarz and
• Andrzej M. Oleś

Beilstein J. Nanotechnol. 2023, 14, 1093–1105, doi:10.3762/bjnano.14.90

•  9a. Figure 10 presents the electron density of states (EDOS) for Au and Ge atoms (averaged over all atoms in layers adjacent to the interface). These results are compared to the bulk density of states. Small differences in the bulk phase between Au-fcc and Au-hcp can be seen from the plots. First of

• all, the electron density at the Fermi level is finite for the Ge atoms, making the interface region metallic (we observe this effect also for other Ge layers with only a slight decrease in the density of states with the distance from the interface). In contrast, the EDOS for gold atoms remains

• considered. Electron density of states calculations and charge density distribution maps performed for the experimentally observed heterostructures demonstrate that the interface region becomes metallic; yet, covalent-like Ge–Au bonding states between the interface atoms are also formed. Each interfacial Ge

Cross-sectional Kelvin probe force microscopy on III–V epitaxial multilayer stacks: challenges and perspectives

• Mattia da Lisca,
• José Alvarez,
• James P. Connolly,
• Nicolas Vaissiere,
• Karim Mekhazni,
• Jean Decobert and
• Jean-Paul Kleider

Beilstein J. Nanotechnol. 2023, 14, 725–737, doi:10.3762/bjnano.14.59

• of defects extending into the volume is physically more appropriate than a simpler two-dimensional surface distribution [23]. The introduced defect volume density of states (DOS), N(E) (eV−1·cm−3), is assumed to be homogeneous throughout the thickness of the defective layer, tDL, which we took equal

• to 1 nm. This can be translated into a surface density of states Nss(E) (eV−1·cm−2): Nss(E) = N(E) × tDL, with tDL = 1 × 10−7 cm. In addition, the DOS consists of the sum of two distributions of monovalent donor and acceptor states, ND(E) and NA(E), respectively: N(E) = ND(E) + NA(E). These determine

• significant surface band bending) a SPV signal close to zero is expected to be measured [20]. We therefore expect a vanishing SPV signal in the highly doped n-type InP substrate, which is degenerately doped at 5 × 1018 cm–3 with respect to the InP effective conduction band density of states (5.7 × 1017 cm–3

Metal-organic framework-based nanomaterials as opto-electrochemical sensors for the detection of antibiotics and hormones: A review

• Akeem Adeyemi Oladipo,
• Saba Derakhshan Oskouei and
• Mustafa Gazi

Beilstein J. Nanotechnol. 2023, 14, 631–673, doi:10.3762/bjnano.14.52

• already described, the following is a brief outline of some of the desirable qualities of MOFs that are required for developing opto-electrochemical sensors. Electronic properties: Electrostatic potential, density of states, electron density, bandgap, and conductivity are some of a MOF’s crucial

Transferability of interatomic potentials for silicene

• Marcin Maździarz

Beilstein J. Nanotechnol. 2023, 14, 574–585, doi:10.3762/bjnano.14.48

• -buckled (LBS): hP2, , no.164, (c) trigonal dumbbell (TDS): hP7, , no.189, (d) honeycomb dumbbell (HDS): hP8, P6/mmm, no.191, (e) large honeycomb dumbbell (LHDS): hP10, P6/mmm, no.191. Phonon dispersion and density of states (DOS): (a) the flat (FS), (b) low-buckled (LBS), (c) trigonal dumbbell (TDS), (d

Plasmonic nanotechnology for photothermal applications – an evaluation

• A. R. Indhu,
• L. Keerthana and
• Gnanaprakash Dharmalingam

Beilstein J. Nanotechnol. 2023, 14, 380–419, doi:10.3762/bjnano.14.33

• ultimate conversion of electron scattering into heat. The energy distribution of hot carriers (which decides the relaxation times) depends on the electronic band structure [78], particle size, density of states, and the geometry of nanoparticles [79]. Figure 12 shows the vast differences in the population

• Au films from 40 nm increases hot carrier generation through increased intraband transitions as well as due to an asymmetric density of states distribution. Hence, hot carrier generation and lifetimes depend on the material, particle size and shape, as well as the distribution of the density of

• states [81]. Figure 13 illustrates the relaxation process of the phonon vibration for a better understanding of phonon dynamics. The electron–phonon coupling constant, which describes the potential of a material for undergoing lattice heating, is calculated by transient reflectivity studies, for example

Spin dynamics in superconductor/ferromagnetic insulator hybrid structures with precessing magnetization

• Yaroslav V. Turkin and
• Nataliya Pugach

Beilstein J. Nanotechnol. 2023, 14, 233–239, doi:10.3762/bjnano.14.22

• a standard procedure [29]: where is the spin operator in electron–hole–spin space, g is the gyromagnetic ratio for free electrons, μB is the Bohr magneton, N0 is the density of states at the Fermi level, and is the Fourier–Winger transform of the Green’s function [29][30] The expression for the

• one takes into account also the density of states correction, which is beyond the scope of the current paper. Thus, the effect of spin distribution function splitting can be revealed in superconducting hybrid systems with nonequilibrium electron–hole distributions such as superconductor/normal metal

Frontiers of nanoelectronics: intrinsic Josephson effect and prospects of superconducting spintronics

• Anatolie S. Sidorenko,
• Horst Hahn and
• Vladimir Krasnov

Beilstein J. Nanotechnol. 2023, 14, 79–82, doi:10.3762/bjnano.14.9

• –ferromagnet–superconductor (SFS) structures have been predicted and calculated [26]. A quantitative study of the density of states (DOS) in bulk superconductor/ferromagnetic (S/F) bilayers in the diffusive limit has been presented. In addition, an analysis of the dependencies of DOS on magnetic and spin–orbit

Density of states in the presence of spin-dependent scattering in SF bilayers: a numerical and analytical approach

• Tairzhan Karabassov,
• Valeriia D. Pashkovskaia,
• Nikita A. Parkhomenko,
• Anastasia V. Guravova,
• Elena A. Kazakova,
• Boris G. Lvov,
• Alexander A. Golubov and
• Andrey S. Vasenko

Beilstein J. Nanotechnol. 2022, 13, 1418–1431, doi:10.3762/bjnano.13.117

• 10.3762/bjnano.13.117 Abstract We present a quantitative study of the density of states (DOS) in SF bilayers (where S is a bulk superconductor and F is a ferromagnetic metal) in the diffusive limit. We solve the quasiclassical Usadel equations in the structure considering the presence of magnetic and spin

• –orbit scattering. For practical reasons, we propose the analytical solution for the density of states in SF bilayers in the case of a thin ferromagnet and low transparency of the SF interface. This solution is confirmed by numerical calculations using a self-consistent two-step iterative method. The

• behavior of DOS dependencies on magnetic and spin–orbit scattering times is discussed. Keywords: density of states; Josephson junctions; proximity effect; superconductivity; superconductor/ferromagnet hybrid nanostructures; Introduction It is well-known that superconductivity can be induced in a non

Enhanced electronic transport properties of Te roll-like nanostructures

• E. R. Viana,
• N. Cifuentes and
• J. C. González

Beilstein J. Nanotechnol. 2022, 13, 1284–1291, doi:10.3762/bjnano.13.106

• the mobility is mainly limited by phonon scattering at high temperatures, α is close to 3/2 [33][34]. Nveff is the effective density of states of the valence band, EA is the shallow acceptor ionization energy [33], and kB is Boltzmann’s constant. At lower temperatures, most of the free holes are

Theoretical investigations of oxygen vacancy effects in nickel-doped zirconia from ab initio XANES spectroscopy at the oxygen K-edge

• Dick Hartmann Douma,
• Lodvert Tchibota Poaty,
• Alessio Lamperti,
• Stéphane Kenmoe,
• Abdulrafiu Tunde Raji,
• Alberto Debernardi and
• Bernard M’Passi-Mabiala

Beilstein J. Nanotechnol. 2022, 13, 975–985, doi:10.3762/bjnano.13.85

• XANES K-edge of oxygen atoms in Ni-doped zirconia to determine the signatures of disorder introduced by the O vacancies. Also, by combining the XANES signatures with the projected density of states (PDOS), we are able to determine the oxidation state of Ni dopant atoms in zirconia. The XANES

• and, by extension, in the zirconia matrix. Furthermore, our analyses using the XANES signatures and the projected density of states show that the oxidation state of nickel atoms change with the introduction of oxygen vacancies. The present study shows a possibility to control dopant oxidation state

Efficiency of electron cooling in cold-electron bolometers with traps

• Dmitrii A. Pimanov,
• Vladimir A. Frost,
• Anton V. Blagodatkin,
• Anna V. Gordeeva,
• Andrey L. Pankratov and
• Leonid S. Kuzmin

Beilstein J. Nanotechnol. 2022, 13, 896–901, doi:10.3762/bjnano.13.80

• is the NIS junction voltage, Te and Ts are the electron temperatures in the normal metal and the superconductor, is the density of states in the superconductor, Δ is the superconducting gap, and kB is the Boltzmann constant. Using the integral of the tunneling current through the NIS junction

Self-assembly of C₆₀ on a ZnTPP/Fe(001)–p(1 × 1)O substrate: observation of a quasi-freestanding C₆₀ monolayer

• Guglielmo Albani,
• Michele Capra,
• Alessandro Lodesani,
• Alberto Calloni,
• Gianlorenzo Bussetti,
• Marco Finazzi,
• Franco Ciccacci,
• Alberto Brambilla,
• Lamberto Duò and
• Andrea Picone

Beilstein J. Nanotechnol. 2022, 13, 857–864, doi:10.3762/bjnano.13.76

• W tips. Scanning tunneling spectroscopy (STS) data, that is, dI/dV curves for the investigation of the sample density of states (DOS), have been collected at room temperature, using a lock-in amplifier with a modulation amplitude of 60 mV. All STM and STS measurements have been carried out while

Ultrafast signatures of magnetic inhomogeneity in Pd_1−xFe_x (x ≤ 0.08) epitaxial thin films

• Andrey V. Petrov,
• Sergey I. Nikitin,
• Lenar R. Tagirov,
• Amir I. Gumarov,
• Igor V. Yanilkin and
• Roman V. Yusupov

Beilstein J. Nanotechnol. 2022, 13, 836–844, doi:10.3762/bjnano.13.74

• of order-of-magnitude estimation we define the spin-diffusion velocity vs as from which Modern band-structure calculations [48][49] show that more than 95% of the electron density of states at the Fermi energy comes from the itinerant 4d electrons. The Fermi velocity of 3d electrons in iron-group

Modeling a multiple-chain emeraldine gas sensor for NH₃ and NO₂ detection

• Hana Sustkova and
• Jan Voves

Beilstein J. Nanotechnol. 2022, 13, 721–729, doi:10.3762/bjnano.13.64

• to the other gases. The density of states, in this case, increases significantly above the Fermi level. Zhang et al. [11] already modeled sensors detecting single gas molecules using DFT. Also, in our previous work, computations with one emeraldine salt PANI chain and one ammonia molecule were

Experimental and theoretical study of field-dependent spin splitting at ferromagnetic insulator–superconductor interfaces

• Peter Machon,
• Michael J. Wolf,
• Detlef Beckmann and
• Wolfgang Belzig

Beilstein J. Nanotechnol. 2022, 13, 682–688, doi:10.3762/bjnano.13.60

• superconductivity [7][8], the triplet proximity effect [9][10][11], and implementations of superconducting switches and spin valves based on either the singlet or triplet proximity effect [12][13][14][15][16][17][18]. Furthermore, the spin-dependent density of states due to the proximity of a magnetic insulator is

• insulator [30][31], which has been extended meanwhile to insulating antiferromagnets [32]. Thus, one has the opportunity to quantitatively study the microscopic mechanisms that influence the superconducting density of states, in a way that they mainly shift and spin-split the peaks at the superconducting

• density of states of the superconducting film by tunnel spectroscopy. Results and Discussion Theory The setup of the underlying experiment is shown in Figure 1a. It consists (bottom-up) of an EuS substrate, a superconducting (Al) film, and a normal metal film that is separated from the superconductor by

Revealing local structural properties of an atomically thin MoSe₂ surface using optical microscopy

• Lin Pan,
• Peng Miao,
• Anke Horneber,
• Alfred J. Meixner,
• Pierre-Michel Adam and
• Dai Zhang

Beilstein J. Nanotechnol. 2022, 13, 572–581, doi:10.3762/bjnano.13.49

• shown in Figure 3c, it induces an increase of the electron density of states. According to Fermi’s golden rule, the electron transition probability rate wlk can be expressed as: where the g(Ek) and denote the density of states and the matrix element for the LUMO–HOMO transition, respectively. Therefore

• , the electron transition probability can be increased by increasing the density of states, which plays a significant role in the ground-state charge-transfer process, further leading to an enhancement of electron–phonon coupling and, consequently, an increase of the Raman scattering intensity [39

Plasma modes in capacitively coupled superconducting nanowires

• Alex Latyshev,
• Andrew G. Semenov and
• Andrei D. Zaikin

Beilstein J. Nanotechnol. 2022, 13, 292–297, doi:10.3762/bjnano.13.24

• effects. One of them is the theoretically predicted [13][14] and experimentally observed [15][16] smearing of the square-root singularity in the density of states (DOS) near the superconducting gap accompanied by a non-vanishing tail in DOS at subgap energies. Mooij–Schön plasmons also mediate the

Theoretical understanding of electronic and mechanical properties of 1T′ transition metal dichalcogenide crystals

• Seyedeh Alieh Kazemi,
• Sadegh Imani Yengejeh,
• Vei Wang,
• William Wen and
• Yun Wang

Beilstein J. Nanotechnol. 2022, 13, 160–171, doi:10.3762/bjnano.13.11

• 0.79 and 0.80 Å, respectively. The radius of S2− is 1.84 Å, which is 0.14 Å smaller than that of Se2−. Electronic properties The electronic properties of 1T′ TMDs were first investigated through the analyses of their partial density of states (pDOS) of TM d states and X p states, as illustrated in

A photonic crystal material for the online detection of nonpolar hydrocarbon vapors

• Evgenii S. Bolshakov,
• Aleksander V. Ivanov,
• Andrei A. Kozlov,
• Anton S. Aksenov,
• Elena V. Isanbaeva,
• Sergei E. Kushnir,
• Aleksei D. Yapryntsev,
• Aleksander E. Baranchikov and
• Yury A. Zolotov

Beilstein J. Nanotechnol. 2022, 13, 127–136, doi:10.3762/bjnano.13.9

• removed, then it is an inverse opal structure [11][12][13]. A photonic bandgap (PBG) appears in colloidal crystals due to the periodic modulation of the refractive index. At the bandgap, selective reflection of light is observed, which is connected to a low photon density of states within the materials