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

• optoelectronic devices, including next-generation solar cells. The hybrid quantum-to-macroscopic methodology presented here applies to broader classes of 2D and 3D materials and structures, showing a path to the computational design of future photovoltaic materials. Keywords: 2D materials; density functional

• line with the same, we have studied the thermoelectric behavior of monolayer Ge2Se2 in our previous work [41]. This article aims to investigate the optoelectronic properties of the group IV–VI dichalcogenide monolayer Ge2Se2 using density functional theory (DFT) and to demonstrate its potential

• 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

Introducing third-generation periodic table descriptors for nano-qRASTR modeling of zebrafish toxicity of metal oxide nanoparticles

• Supratik Kar and
• Siyun Yang

Beilstein J. Nanotechnol. 2024, 15, 1142–1152, doi:10.3762/bjnano.15.93

• five more periodic table descriptors, termed third-generation periodic table descriptors. These are atomic radius, crystal ionic radii, density of the metal, electron affinity, and ionization energy. The atomic radius is a fundamental property that influences many physical and chemical characteristics

• behavior in different oxidation states. This is particularly relevant in nanoparticle chemistry, where redox reactions are common. The density of a metal is a macroscopic property that influences the mass and volume of nanoparticles. Electron affinity measures the energy change when an electron is added to

Local work function on graphene nanoribbons

• Daniel Rothhardt,
• Amina Kimouche,
• Tillmann Klamroth and
• Regina Hoffmann-Vogel

Beilstein J. Nanotechnol. 2024, 15, 1125–1131, doi:10.3762/bjnano.15.91

• density functional theory calculations, which verify that the maps reflect the doping of the nanoribbons. Our results help to understand the relation between atomic structure and electronic properties both in high-resolution images and in the distance dependence of the LCPD. Keywords: graphene

• bandgap [12], which is also related to the work function. GNRs can be synthesized with atomic precision in an ultrahigh-vacuum environment using on-surface synthesis [13]. This synthesis is well known on coinage metals, namely, Cu, Ag, and Au, which possess a high electron density. To study these unique

• b. The LCPD maps are derived from where zsurf is given by the z coordinate of the uppermost carbon atom of the GNR. s is varied from 0.17 to 1.2 nm. Additional details about the density functional theory (DFT) calculations performed in this work are given in Supporting Information File 1. Results

Direct electron beam writing of silver using a β-diketonate precursor: first insights

• Katja Höflich,
• Krzysztof Maćkosz,
• Chinmai S. Jureddy,
• Aleksei Tsarapkin and
• Ivo Utke

Beilstein J. Nanotechnol. 2024, 15, 1117–1124, doi:10.3762/bjnano.15.90

• a flat silicon substrate matching our deposition conditions. The density of SE and BSE decreases exponentially with increasing distance to the central beam and extends to roughly 2 µm, which corresponds to the halo region 1 (H1 and H1’) observed in Figure 1a. The fact that halo region 2 extends

• density of silver particles with a transition to continuous silver towards the bottom. Similar non-uniform deposit structures were observed earlier. For pillar deposition of gold using Me2Au(acac) in a water atmosphere at about 1 Pa pressure, a solid metallic core surrounded by a carbon-rich shell was

Recent updates in applications of nanomedicine for the treatment of hepatic fibrosis

• Damai Ria Setyawati,
• Fransiska Christydira Sekaringtyas,
• Riyona Desvy Pratiwi,
• A’liyatur Rosyidah,
• Rohimmahtunnissa Azhar,
• Nunik Gustini,
• Gita Syahputra,
• Idah Rosidah,
• Etik Mardliyati,
• Tarwadi and
• Sjaikhurrizal El Muttaqien

Beilstein J. Nanotechnol. 2024, 15, 1105–1116, doi:10.3762/bjnano.15.89

• serum albumin corona to escape Kupffer cells’ clearance, facilitating direct uptake in hepatocytes [40]. Hydrophobic nanocarriers are rapidly cleared from the systemic circulation by Kupffer cells [33]. In the pathophysiological condition of hepatocellular carcinoma, microvascular density and

Effect of wavelength and liquid on formation of Ag, Au, Ag/Au nanoparticles via picosecond laser ablation and SERS-based detection of DMMP

• Sree Satya Bharati Moram,
• Chandu Byram and
• Venugopal Rao Soma

Beilstein J. Nanotechnol. 2024, 15, 1054–1069, doi:10.3762/bjnano.15.86

• wavelength at which the target material has a high absorption rate. This ensures that a greater energy density is transferred to the target, thereby increasing the volume of material ablated. On the other hand, to minimize energy losses during the process, choosing the surrounding media is also an essential

Interface properties of nanostructured carbon-coated biological implants: an overview

• Mattia Bartoli,
• Francesca Cardano,
• Erik Piatti,
• Stefania Lettieri,
• Andrea Fin and
• Alberto Tagliaferro

Beilstein J. Nanotechnol. 2024, 15, 1041–1053, doi:10.3762/bjnano.15.85

• ultrahigh-density poly(ethylene) reduced the friction coefficient more than any other tested nanostructured carbon coating. Nevertheless, surface wear remains an issue that needs to be solved in several key implants such as cardiovascular devices and joint replacements. NDs can play a crucial role because

Bolometric IR photoresponse based on a 3D micro-nano integrated CNT architecture

• Yasameen Al-Mafrachi,
• Sandeep Yadav,
• Sascha Preu,
• Jörg J. Schneider and
• Oktay Yilmazoglu

Beilstein J. Nanotechnol. 2024, 15, 1030–1040, doi:10.3762/bjnano.15.84

• -density, mainly double-walled CNTs with simple lateral external contacts to the surroundings. Standard optical lithography techniques were used to locally tailor the width of the vertical block structure. The complete sensor system, based on a broadband blackbody absorber region and a high-resistance

• customized specific requirements for various applications. While the thermal conductivity along the CNT orientation is large, it decreases dramatically in the perpendicular direction [5]. This thermal behavior varies significantly depending on structure, density, and fabrication of the CNTs. Single-walled

• devices measured at additional frequencies are described in Supporting Information File 1, Figures S3–S5. The laser power density P/A = 4 × 106 W/m2 was almost uniform on the device area of A = 20 × 20 μm2. The total incident power Pin = 1.6 mW was calculated by multiplying the power density P/A with the

Entry of nanoparticles into cells and tissues: status and challenges

• Kirsten Sandvig,
• Tore Geir Iversen and
• Tore Skotland

Beilstein J. Nanotechnol. 2024, 15, 1017–1029, doi:10.3762/bjnano.15.83

• cells. One should be aware that increasing cell density can increase the rate of endocytosis [25][26] and also change the lipid composition of the cells [27][28]. Both the amounts and composition of glycosphingolipids and phospholipids differ in cells grown at high and low density, increasing the

• chances that also other processes than endocytosis, such as recycling, degradation, and signaling are also regulated by cell density. In studies of uptake and transport of NPs, it is essential to determine whether the particle is in a sealed vesicle or whether it is still at the cell surface but present

• , macropinocytosis originating from circular ruffles has been reported to be dynamin dependent [63][64]. Thus, there are reasons to expect that when targeting a particle to the cell surface, the resulting uptake will be dependent on the density of the ligand on the particle and the particle diameter; these factors

Ca_n neutral clusters: a two-step G₀W₀ and DFT benchmark

• Sunila Bakhsh,
• Sameen Aslam,
• Muhammad Khalid,
• Muhammad Sohail,
• Sundas Zafar,
• Sumayya Abdul Wadood,
• Kareem Morsy and
• Muhammad Aamir Iqbal

Beilstein J. Nanotechnol. 2024, 15, 1010–1016, doi:10.3762/bjnano.15.82

• /bjnano.15.82 Abstract Electronic and structural properties of calcium clusters with a varying size range of 2–20 atoms are studied using a two-step scheme within the GW and density functional theory (DFT) with generalized gradient approximation (GGA). The GGA overestimates the binding energies, optimized

• ; density functional theory; G0W0 approximation; ionization potentials; magic clusters; Introduction Calcium metal has a closed shell structure and belongs to the group IIA alkaline-earth metals [1]. It has been widely used in carbon-chemical engineering (coating fullerene in hydrogen storage), optics, and

• functionals, as it can be more efficient in terms of computational resources and time. The threshold for the force was set at 0.1 eV/Angstrom for better convergence, whereas the charge density difference tolerance, which is essential for convergence, was set at a value of 10−9. The ABACUS code employs the

Atomistic insights into the morphological dynamics of gold and platinum nanoparticles: MD simulations in vacuum and aqueous media

• Evangelos Voyiatzis,
• Eugenia Valsami-Jones and
• Antreas Afantitis

Beilstein J. Nanotechnol. 2024, 15, 995–1009, doi:10.3762/bjnano.15.81

• /evoyiatzis/Jupyter-Notebooks. Results and Discussion The radial number density distributions in selected Au and Pt NPs for two temperatures are shown in Figure 2. The NP diameters are 2 nm (Figure 2a,c) and 8 nm (Figure 2b,d). The considered temperatures for the Au NPs (Figure 2a,b) are 100 K (blue line) and

• 1200 K (orange line), while, for the Pt NPs (Figure 2c,d), they are 100 K (blue line) and 1800 K (orange line). Regardless of chemical composition and NP diameter, the number density distributions at high temperatures are similar, and their shape is typical of liquid and amorphous materials. They have

• two pairs of peaks and valleys, which correspond to the first and second coordination shells. For the Au NPs, the peaks are located at 0.275 nm and multiples of this distance, while, for the Pt NPs, they lie at roughly 0.250 nm and its multiples. For long distances, the number density distribution

Recent progress on field-effect transistor-based biosensors: device perspective

• Billel Smaani,
• Fares Nafa,
• Mohamed Salah Benlatrech,
• Ismahan Mahdi,
• Hamza Akroum,
• Mohamed walid Azizi,
• Khaled Harrar and
• Sayan Kanungo

Beilstein J. Nanotechnol. 2024, 15, 977–994, doi:10.3762/bjnano.15.80

• . The first transduction mechanism is known as charge modulation, in which charged biomolecule species bind to the surface of the gate insulator and modify the charge density of the channel surface, and thus the surface conductivity by Coulomb interaction. This acts as a gating mechanism, and

• coupling [55]. The variation of capacitance depends on the intrinsic charge density and the dielectric constant of the target biomolecule [48]. The cavity specification and thereby the sensor device design is also related to the diameter of targeting species, which varied from micro- to nanoscale (Figure 4

• -enzymatic targeting detection of uric acid in serum and urine. In this sense, the authors developed an enzymatic potentiometric technique that can be employed for the accurate determination of uric acid density in human urine and serum. In this context, the detection of uric acid is achieved by the

Beyond biomimicry – next generation applications of bioinspired adhesives from microfluidics to composites

• Dan Sameoto

Beilstein J. Nanotechnol. 2024, 15, 965–976, doi:10.3762/bjnano.15.79

• Surfaces”; Proceedings of 2019 2nd IEEE International Conference on Soft Robotics (RoboSoft), published by IEEE. All rights reserved. Copyright © 2019 by IEEE. Reprinted with permission from IEEE. This content is not subject to CC BY 4.0. (A) 3D-printed grid of high-density polyethylene (HDPE) on top of a

Therapeutic effect of F127-folate@PLGA/CHL/IR780 nanoparticles on folate receptor-expressing cancer cells

• Thi Ngoc Han Pham,
• Phuong-Thao Dang-Luong,
• Hong-Phuc Nguyen,
• Loc Le-Tuan,
• Xuan Thang Cao,
• Thanh-Danh Nguyen,
• Vy Tran Anh and
• Hieu Vu_Quang

Beilstein J. Nanotechnol. 2024, 15, 954–964, doi:10.3762/bjnano.15.78

• and F127@PLGA/Cou-6 were used to evaluate the targeting ability of the nanoparticles. Before the experiment, the cells were seeded in 24-well plates at a density of 50,000 cells per well and incubated overnight. The next day, a few wells were pretreated with folic acid (2 μM) and F127 (2 mg/mL

Electrospun nanofibers: building blocks for the repair of bone tissue

• Tuğrul Mert Serim,
• Gülin Amasya,
• Tuğba Eren-Böncü,
• Ceyda Tuba Şengel-Türk and
• Ayşe Nurten Özdemir

Beilstein J. Nanotechnol. 2024, 15, 941–953, doi:10.3762/bjnano.15.77

• irregular porous network structure is observed [17]. The porous structure of cancellous bone offers a high surface area and, therefore, provides ease of movement due to its low density. It is also more elastic than compact bone. Besides, with the help of the trabecular architecture of thin rods and plates

• solution from the needle tip to be higher than the rate required for Taylor cone formation [49][50]. Thus, it may cause multiple jets or destabilization of the Taylor cone, resulting in an increase in bead defect density [49][51][52]. The fiber diameter decreases with increasing voltage [53]. The bead

• defect density increases above a critical voltage [49]. The aspect ratio of the obtained beads increases up to a certain voltage value and then decreases [50][54]. Flow rate Insufficient flow rate does not allow for jet formation. In contrast, excessive flow rates will cause an increase in the polymer

Effects of cutting tool geometry on material removal of a gradient nanograined CoCrNi medium entropy alloy

• Yu-Sheng Lu,
• Yu-Xuan Hung,
• Thi-Xuyen Bui and
• Te-Hua Fang

Beilstein J. Nanotechnol. 2024, 15, 925–940, doi:10.3762/bjnano.15.76

• damage is limited to a shallow layer at the surface. Since thermal energy is generated in the high grain boundary density, the temperature of the contact zone between the substrate and the cutting tool increases as the GNG size decreases. The cutting chips removed from the GNG CoCrNi MEA substrates will

• mainly propagates through grain boundaries. For samples with a small GNG, the smaller the grain size, the greater the grain boundary density and the wider the shear strain diffusion range into the material’s interior [26]. As the average grain size of the GNG sample increases, the range of shear strain

• influence decreases, and the internal strain gradually converges within the grain boundaries and in front of the tool. This is because the density of the grain boundaries decreases and is affected by deformation along the grain boundaries. There is also a corresponding reduction in the number of highly

Facile synthesis of Fe-based metal–organic frameworks from Fe₂O₃ nanoparticles and their application for CO₂/N₂ separation

• Van Nhieu Le,
• Hoai Duc Tran,
• Minh Tien Nguyen,
• Hai Bang Truong,
• Toan Minh Pham and
• Jinsoo Kim

Beilstein J. Nanotechnol. 2024, 15, 897–908, doi:10.3762/bjnano.15.74

• removed from the termini of iron octahedra in the secondary building units (SBUs) through an activated-thermal process in a vacuum-controlled environment [9][10]. Notably, density and oxidation states of the formed unsaturated Fe sites (Fe(II) and Fe(III)) are temperature-dependent, influencing the

Investigation on drag reduction on rotating blade surfaces with microtextures

• Qinsong Zhu,
• Chen Zhang,
• Fuhang Yu and
• Yan Xu

Beilstein J. Nanotechnol. 2024, 15, 833–853, doi:10.3762/bjnano.15.70

• stress, and ρ is the density. where δ is the thickness of the boundary layer. The flow condition around the flat plate wall can be determined by the dimensionless local Reynolds number. where x is the distance from the inlet along the fluid flow direction. For Rex < 3 × 105, the flow in the boundary

Synthesis of silver–palladium Janus nanoparticles using co-sputtering of independent sources: experimental and theorical study

• Maria J. Martínez-Carreón,
• Francisco Solís-Pomar,
• Abel Fundora,
• Claudio D. Gutiérrez-Lazos,
• Sergio Mejía-Rosales,
• Hector N. Fernández-Escamilla,
• Jonathan Guerrero-Sánchez,
• Manuel F. Meléndrez and
• Eduardo Pérez-Tijerina

Beilstein J. Nanotechnol. 2024, 15, 808–816, doi:10.3762/bjnano.15.67

• particle. A density functional theory structural aims to understand the atomic arrangement at the interface of the Janus particle. Keywords: bimetallic nanoparticles; inert gas condensation; Janus nanoparticles; silver–palladium nanoparticles; Introduction Janus-type nanoparticles are specific structures

• carried out by molecular dynamics and TEM simulations to investigate the atomic ordering and orientation of the crystal lattice, while a detailed description of the atomic arrangement at the interface between the two metals was obtained using density functional theory (DFT). Experimental In this work, the

• complement the structural analysis of Janus BNPs, we performed a set of atomic-scale studies using density functional theory [19][20] as implemented in the Vienna Ab Initio Simulation (VASP) package [21][22]. VASP employs a plane wave basis set to represent the electronic states. We used the generalized

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

• reactions? This is basically impossible to predict a priori since several effects come into play, for example, change in bond dissociation energies, electron density at the metal, and dipole moment. Of the possible experimental approaches to address this question, a crossed-beam gas-phase experiment

• 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 surface charge dynamics: implications for AFM height measurements in 2D materials

• Mario Navarro-Rodriguez,
• Andres M. Somoza and
• Elisa Palacios-Lidon

Beilstein J. Nanotechnol. 2024, 15, 767–780, doi:10.3762/bjnano.15.64

• [23][24], or electrochemical properties [25] is a key topic of research. Factors such as flake size and shape, composition, density of defects, or doping significantly influence the response of 2D materials. Given the nanoscopic scale underlying the functionality of 2D materials, atomic force

• a semi-infinite medium with permittivity ε2 and bulk conductivity σ2 embedded in a medium with permittivity ε1 and conductivity σ1. A well-known key feature is that, for an homogeneous bulk system, an arbitrary initial charge density, ρ(r, t = 0), decays in time as ρ(r, t) = ρ(r, t = 0)·exp(−t/τ

• to avoid possible singularities, we assume that all non-negligible charge density is located in a region of height a inside the sample (from z = 0 + ε→0+ to z = −a, see Figure 6). We note that, as long as a is finite, we must handle three-dimensional quantities (charge density and conductivity). Only

Green synthesis of biomass-derived carbon quantum dots for photocatalytic degradation of methylene blue

• Dalia Chávez-García,
• Mario Guzman,
• Viridiana Sanchez and
• Rubén D. Cadena-Nava

Beilstein J. Nanotechnol. 2024, 15, 755–766, doi:10.3762/bjnano.15.63

• luminescence, upconversion luminescence does not require high photon density and can occur under normal excitation conditions [31]. Several authors have reported the existence of upconversion carbon dots (CDs). For example, Zhu et al. [43] demonstrated upconversion CDs, while Zhuo et al. [44] reported graphene

Effect of repeating hydrothermal growth processes and rapid thermal annealing on CuO thin film properties

• Monika Ozga,
• Eunika Zielony,
• Aleksandra Wierzbicka,
• Anna Wolska,
• Marcin Klepka,
• Marek Godlewski,
• Bogdan J. Kowalski and
• Bartłomiej S. Witkowski

Beilstein J. Nanotechnol. 2024, 15, 743–754, doi:10.3762/bjnano.15.62

• maximum (FWHM) as well as dislocation density values after annealing the samples at 450 °C indicates a reduction in structural defects and an enhancement in the crystallographic quality of the produced material. The determined parameter values for the 1×, 2×, and 3× samples exhibit only a minor range of

• × samples, as well as topography profiles along the marked lines (every 500 nm) presented at the same scale. (A) Diffractograms and (B) variations in crystallite sizes and dislocation density determined for as-grown and HT+RTA films. Raman spectra of as-grown (B), 2× (C), and 3× (D) CuO/Si structures along

Level set simulation of focused ion beam sputtering of a multilayer substrate

• Alexander V. Rumyantsev,
• Nikolai I. Borgardt,
• Roman L. Volkov and
• Yuri A. Chaplygin

Beilstein J. Nanotechnol. 2024, 15, 733–742, doi:10.3762/bjnano.15.61

• Equation 7, taking into account that the atoms originate from the surface element dS and reach the surface element dS1 at the angle γ (see Figure 1b). Using the introduced fluxes and in accordance with [21], the rate was determined as where ni is the atomic density of the i-th material. The incident ion

• calculated ion trajectories for each angle θ was equal to 107. The electronic energy loss was described by the equipartition of Oen–Robinson [42] and Lindhard–Scharff [43] models. The atomic density of amorphous SiO2 was assumed as = 6.9·1022 cm−3 in accordance with [44]. Conclusion In this study, an

Elastic modulus of β-Ga₂O₃ nanowires measured by resonance and three-point bending techniques

• Annamarija Trausa,
• Sven Oras,
• Sergei Vlassov,
• Mikk Antsov,
• Tauno Tiirats,
• Andreas Kyritsakis,
• Boris Polyakov and
• Edgars Butanovs

Beilstein J. Nanotechnol. 2024, 15, 704–712, doi:10.3762/bjnano.15.58

• the average bond length and thus result in a reduction in the elastic modulus [31][32][33]. For example, Wang et al. [34] showed that ZnO NWs with a higher density of oxygen vacancies, inferred from photoluminescence measurements, exhibited significantly (up to 20%) lower Young’s modulus. Wang et al

• calculated from observed resonance frequencies of NWs as follows [40]: where Eres (of y-axis) is the elastic modulus, βi is a constant for the i-th harmonic (for the first harmonic (i = 1), β1 ≈ 1.875), W is the width of the NW, ρ is the density of the bulk Ga2O3, ν is the NW resonance frequency, and L is