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

• has been sampled into 13 × 13 × 1 K-mesh points (using the Monkhorst–Pack scheme [72]) and high-energy/force convergence criteria of 10−10 eV/10−10 eV/Å3, respectively, have been set for two consecutive self-consistent cycles. A sufficiently high vacuum of 23 Å is applied perpendicularly to avoid

• force constant using the relation [73]: To maintain high accuracy, a large plane-wave mesh cutoff of 120 Ry is considered throughout the calculations. Extraction of device-relevant parameters To design a solar cell, we can derive some parameters from the DOS and E–k dispersion curves, such as the

• of the effective masses. The elastic constant C can be derived by knowing the interatomic force constant, calculated applying a uniaxial strain δ in the direction of lattice vector a: where A0 is the surface area of the unit cell.The deformation potential Edp can be calculated using a band edge

Photocatalytic methane oxidation over a TiO₂/SiNWs p–n junction catalyst at room temperature

• Qui Thanh Hoai Ta,
• Luan Minh Nguyen,
• Ngoc Hoi Nguyen,
• Phan Khanh Thinh Nguyen and
• Dai Hai Nguyen

Beilstein J. Nanotechnol. 2024, 15, 1132–1141, doi:10.3762/bjnano.15.92

• recombination of charge carriers is mainly attributed to the anisotropic movement of generated electron–hole pairs in semiconductors. Therefore, the implementation of a driving force could remarkably accelerate the oriented motion of electrons and holes, which could suppress recombination and eventually improve

• formed at the interface have emerged, which effectively force charge carriers to move in opposite directions and hinder recombination [31][32][33]. Very recently, Cu2O/BiVO4, Ag2O/Bi12O17Cl2 and CuFe2O4/Bi4Ti3O12 composite powders have shown improved efficiencies in water treatment based on p–n

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

• exotic nature of the charge carriers and to local confinement as well as atomic-scale structural details. The local work function provides evidence for such structural, electronic, and chemical variations at surfaces. Kelvin prove force microscopy can be used to measure the local contact potential

• nanoribbons; Kelvin probe force microscopy; local contact potential difference; Introduction Graphene’s electronic properties are determined by its two-dimensionality as well as by its semimetallic gapless conical band structure [1]. Its electronic behavior depends strongly on the location of the Fermi level

• surfaces, all related to charge differences; for a review, see [14]. Kelvin probe force microscopy (KPFM), a method derived from scanning force microscopy (SFM), allows one to study the local work function difference of a sample with great accuracy and with atomic resolution [15][16][17][18][19][20]. In

Unveiling the potential of alginate-based nanomaterials in sensing technology and smart delivery applications

• Shakhzodjon Uzokboev,
• Khojimukhammad Akhmadbekov,
• Ra’no Nuritdinova,
• Salah M. Tawfik and
• Yong-Ill Lee

Beilstein J. Nanotechnol. 2024, 15, 1077–1104, doi:10.3762/bjnano.15.88

• wall [60]. Another important morphological feature of polymers is the surface of the polymers, and atomic force microscopy (AFM) can be utilized to detect surface features of polymeric nanoparticles. It is very useful tool that offers high-resolution images in three dimensions at the nanometer scale

Signal generation in dynamic interferometric displacement detection

• Knarik Khachatryan,
• Simon Anter,
• Michael Reichling and
• Alexander von Schmidsfeld

Beilstein J. Nanotechnol. 2024, 15, 1070–1076, doi:10.3762/bjnano.15.87

• . In a non-contact atomic force microscope (NC-AFM), it facilitates the force measurement by recording the periodic displacement of an oscillating microcantilever. To understand signal generation in a NC-AFM-based Michelson-type interferometer, we evaluate the non-linear response of the interferometer

• . Keywords: amplitude calibration; displacement detection; force microscopy; interferometer signal; NC-AFM; Introduction Optical interferometry is a reliable technique utilizing light waves to measure distance and displacement with high precision [1][2]. With the light wavelength as the length standard, a

• highly stable interferometer can detect displacements with an accuracy far beyond nanometer resolution [3], where the final physical limit is set by the photon emission statistics of the light source [4]. In non-contact atomic force microscopy (NC-AFM), interferometry is used to measure the periodic

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

• 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

• NP are presented in Table 1. The potential energy of the NPs is described by the EAM/alloy force field; the parameters proposed by Grochola et al. [57] for the Au NPs and by O'Brien et al. [58] for the Pt NPs are adopted. For both force fields, files containing all required parameters in suitable

• ] nanostructures. We also simulated Au and Pt NPs in aqueous solutions at 300 K, that is, close to room temperature. The interactions among the water molecules are described by the SPC/E model [66]. The interactions among the water molecules and the Au (Pt) atoms are calculated by the force field of Merabia et al

• signifies the occurrence of a phase transition in a cluster of atoms. Additional atomic parameters are the average potential energy, force, and coordination number per atom. These quantities have also been employed as descriptors in nano-QSAR models to successfully predict the toxicity of NPs [73][74][75

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

• ] and magnets are much better in terms of reliability and adhesion force than current biomimetic materials but need mating surfaces that are compatible. Traditional fasteners like screws, bolts, and nuts are available for assemblies that do not need to be disconnected frequently but are extremely strong

• biomimetic adhesives such as silicone rubbers, which behave more linear-elastically, show a dramatic difference in adhesion force with defects, whereas materials that are more viscoelastic, such as thermoplastic elastomers or polyurethanes, are less sensitive to small defects intentionally introduced into

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

• . Moreover, it explores the influence of relative tool sharpness and rake angle on the cutting process. The results show that an increase in the average grain size of the GNG samples leads to a decrease in the average resultant cutting force, as predicted by the Hall–Petch relationship. The deformation

• transform into a mixed structure of face-centered cubic and hexagonally close-packed phases. The sliding and twisting of grain boundaries and the merging of grains are essential mechanisms for polycrystalline deformation. Regarding the cutting parameters, the average resultant force, the material

• accumulation, and the chip volume increase significantly with the increase in cutting depth. In contrast to sharp tools, which mainly use shear deformation, blunt tools remove material by plowing, and the cutting force increases with the increase in cutting-edge radius and negative rake angle. Keywords

The effect of age on the attachment ability of stick insects (Phasmatodea)

• Marie Grote,
• Stanislav N. Gorb and
• Thies H. Büscher

Beilstein J. Nanotechnol. 2024, 15, 867–883, doi:10.3762/bjnano.15.72

• Heteropterygidae can reach impressive life expectancies [41][44], with anecdotal reports extending over five years. The change in attachment performance was quantified through attachment force measurements. Because of the different properties of arolium and euplantulae [31][33], the attachment forces of whole

• animals were compared in two directions. The pull-off force was measured perpendicular to the substrate, and the traction force parallel to the substrate, to assess the ability of the insect to attach itself in the respective direction and evaluate potential differences arising from performance decay of

• ). The positions and orientations of the animals were standardized, that is, always in the center of the plate with the head facing in the same direction. Values were recorded in intervals of 5°, and the mean of the three measurements was considered for further analysis. 3 Force measurements Attachment

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

• recirculation flow and coherent vortex shedding; the influence of wave depth, TE thickness, and chord length on the drag force were investigated by numerical simulations. The results indicated that the maximum drag was observed at a ratio of wave depth/TE thickness = 0.25. Hossain et al. [25] constructed inward

• arranged in the back section of the blade suction surface to optimize the lifting effect on the vortex. The results of drag reduction performance of microtextured surfaces are shown in Table 9. Table 9 shows that adding microtexture changes the force on the blade. Compared with the back section of the

Intermixing of MoS₂ and WS₂ photocatalysts toward methylene blue photodegradation

• Maryam Al Qaydi,
• Nitul S. Rajput,
• Michael Lejeune,
• Abdellatif Bouchalkha,
• Mimoun El Marssi,
• Steevy Cordette,
• Chaouki Kasmi and
• Mustapha Jouiad

Beilstein J. Nanotechnol. 2024, 15, 817–829, doi:10.3762/bjnano.15.68

• cost-effective technology. By harnessing impinging photons, the photocatalytic degradation of pollutants takes place at the interface between the photocatalyst surface and the MB-contaminated electrolyte. The photon energy is the driving force for breaking down the MB compound leading to its removal [9

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

• advanced reactive force field molecular dynamics simulations [20]. Here we focus on two electron-induced dissociative channels of Fe(CO)4MA, namely, dissociative ionization and dissociative electron attachment (DEA). We focus on the electron energy range below 20 eV. Data from two complementary

Electrospun polysuccinimide scaffolds containing different salts as potential wound dressing material

• Veronika Pálos,
• Krisztina S. Nagy,
• Rita Pázmány,
• Krisztina Juriga-Tóth,
• Bálint Budavári,
• Judit Domokos,
• Dóra Szabó,
• Ákos Zsembery and
• Angela Jedlovszky-Hajdu

Beilstein J. Nanotechnol. 2024, 15, 781–796, doi:10.3762/bjnano.15.65

• according to the specific load capacity–elongation curves (Supporting Information File 1, Figure S4). The maximum load capacity is calculated from the maximal force that the mechanical instrument can exert on the test material divided by the specific weight. The calculated specific maximum load capacity

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

• Mario Navarro-Rodriguez Andres M. Somoza Elisa Palacios-Lidon Centro de Investigación en Óptica y Nanofísica (CIOyN), Department of Physics, University of Murcia, E-30100, Spain 10.3762/bjnano.15.64 Abstract An often observed artifact in atomic force microscopy investigations of individual

• [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

• [30]. This issue can be addressed with Kelvin probe force microscopy (KPFM). Under ambient conditions, the most common mode is amplitude modulation (AM-AFM), which uses the oscillation amplitude reduction as the input for the topography feedback. Its main aspects are summarized in [31]. At large free

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

• crystalline quality of the films. The implementation of the HT+RTA procedure significantly enhances the potential of CuO films for electronic applications. Key findings from Kelvin probe force microscopy analysis demonstrate the possibility of modulating the work function of the material. In addition

• , which allowed for the investigation of both topography and electrical properties of the films. Surface topography analysis was performed by utilizing an atomic force microscopy (AFM) operating in Peak Force Tapping mode. The surface was scanned at a resolution of 1024 × 1024 measurement points using a

• resolution of 256 × 256 pixels presented in the paper were derived from the “SCM data” channel. Contact potential difference (VCPD) measurements were carried out using Kelvin probe force microscopy (KPFM) in amplitude modulation mode, also employing SCM-PIT-V2 probes from Bruker. These measurements were

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 mechanical properties of Ga2O3 nanowires (NWs). In this work, we investigated the elastic modulus of individual β-Ga2O3 NWs using two distinct techniques – in-situ scanning electron microscopy resonance and three-point bending in atomic force microscopy. The structural and morphological properties

• finely controllable β-Ga2O3 NW synthesis methods and detailed post-examination of their mechanical properties before considering their application in future nanoscale devices. Keywords: atomic force microscopy; elastic modulus; gallium oxide; mechanical properties; nanowire; scanning electron microscopy

• for studying the mechanical properties of NWs, such as nanoindentation [15], three-point bending tests using an atomic force microscope (AFM) [16], and in-situ scanning electron microscope (SEM) resonance [17]. However, challenges of obtaining consistent and comparable elastic modulus values across

Enhancing higher-order modal response in multifrequency atomic force microscopy with a coupled cantilever system

• Wendong Sun,
• Jianqiang Qian,
• Yingzi Li,
• Yanan Chen,
• Zhipeng Dou,
• Rui Lin,
• Peng Cheng,
• Xiaodong Gao,
• Quan Yuan and
• Yifan Hu

Beilstein J. Nanotechnol. 2024, 15, 694–703, doi:10.3762/bjnano.15.57

• , Chinese Academy of Sciences, Dalian 116023, P. R. China 10.3762/bjnano.15.57 Abstract Multifrequency atomic force microscopy (AFM) utilizes the multimode operation of cantilevers to achieve rapid high-resolution imaging and extract multiple properties. However, the higher-order modal response of

• , including increasing the modal frequency of the original cantilever and generating additional resonance peaks, demonstrating the significant potential of the coupled system in various fields of AFM. Keywords: atomic force microscopy; coupled system; higher-order modes; macroscale; multifrequency AFM

• ; Introduction Multifrequency atomic force microscopy (AFM) has become an important tool for nanoscale imaging and characterization [1][2]. This technique involves the excitation and detection of multiple frequencies to improve data acquisition speed, sensitivity, and resolution, as well as to enable material

Gold nanomakura: nanoarchitectonics and their photothermal response in association with carrageenan hydrogels

• Nabojit Das,
• Vikas,
• Akash Kumar,
• Sanjeev Soni and
• Raja Gopal Rayavarapu

Beilstein J. Nanotechnol. 2024, 15, 678–693, doi:10.3762/bjnano.15.56

• incorporation into k-CG hydrogel beads. Transmission electron microscopy and atomic force microscopy measurements The actual mean size of the synthesized makura-shaped nanoparticles was calculated in terms of length/width aspect ratio. Figure 4 shows transmission electron microscopy (TEM) and atomic force

• instrument was run for the zeta potential measurement. The actual size, morphology, and aspect ratio calculation of the synthesized nanoparticles were observed under a transmission electron microscope (120 kV, Tecnai, FEI, The Netherlands) at multiple regions. An atomic force microscope (Witec Alpha 300RA

• ) equipped with a solid-state laser operating at 532 nm with a power of 0.7 mW, a grating of 600 L/mm, and an objective lens of 50× (Zeiss) was used in noncontact (tapping) mode. The cantilevers of length 125 μm and width 4 μm were used at a resonance frequency of 142 Hz and at a constant force of 42 N/m

Functional fibrillar interfaces: Biological hair as inspiration across scales

• Guillermo J. Amador,
• Brett Klaassen van Oorschot,
• Caiying Liao,
• Jianing Wu and
• Da Wei

Beilstein J. Nanotechnol. 2024, 15, 664–677, doi:10.3762/bjnano.15.55

• ]. The bristles (or setae) of these wings support flapping flight by reducing inertia, enhancing aerodynamic performance, and facilitating their deployment (i.e., folding and unfolding). The wing acts as a leaky paddle, and can produce 66–96% of the aerodynamic drag force of an equivalent membranous wing

• pattern consisting of a power stroke of large amplitude and a recovery stroke of small amplitude (similar to the arm movement during breaststroke swimming), which is adopted by microalgae [105] and ciliates [15]. In these locomotory patterns, microbial hairs are consistently involved in drag force

Comparative analysis of the ultrastructure and adhesive secretion pathways of different smooth attachment pads of the stick insect Medauroidea extradentata (Phasmatodea)

• Julian Thomas,
• Stanislav N. Gorb and
• Thies H. Büscher

Beilstein J. Nanotechnol. 2024, 15, 612–630, doi:10.3762/bjnano.15.52

• long intrigued scientists, prompting extensive research on the functional morphology of attachment pads. In stick insects, attachment and locomotion are facilitated by two distinct types of smooth cuticular attachment pads: the primary adhesion force-generating arolium and the friction force-generating

AFM-IR investigation of thin PECVD SiO_x films on a polypropylene substrate in the surface-sensitive mode

• Hendrik Müller,
• Hartmut Stadler,
• Teresa de los Arcos,
• Adrian Keller and
• Guido Grundmeier

Beilstein J. Nanotechnol. 2024, 15, 603–611, doi:10.3762/bjnano.15.51

• /bjnano.15.51 Abstract Thin silicon oxide films deposited on a polypropylene substrate by plasma-enhanced chemical vapor deposition were investigated using atomic force microscopy-based infrared (AFM-IR) nanospectroscopy in contact and surface-sensitive mode. The focus of this work is the comparison of

• Photothermal AFM-IR nanospectroscopy is a technique that combines the chemical information from infrared (IR) spectroscopy with the high spatial resolution of atomic force microscopy (AFM). For this, the sample is illuminated with a tunable IR laser [1]. When a suitable IR wavelength is chosen, resonant

• absorption of IR photons results in molecular vibrations in the material under investigation. This photon absorption also causes the thermal expansion of the material. The resulting photothermally generated tip–sample force is measured via changes in the deflection signal of the AFM cantilever. The

Stiffness calibration of qPlus sensors at low temperature through thermal noise measurements

• Laurent Nony,
• Sylvain Clair,
• Daniel Uehli,
• Aitziber Herrero,
• Jean-Marc Themlin,
• Andrea Campos,
• Franck Para,
• Alessandro Pioda and
• Christian Loppacher

Beilstein J. Nanotechnol. 2024, 15, 580–602, doi:10.3762/bjnano.15.50

• University, CNRS, Centrale Marseille, FSCM (FR1739), CP2M, 13397 Marseille, France 10.3762/bjnano.15.50 Abstract Non-contact atomic force microscopy (nc-AFM) offers a unique experimental framework for topographical imaging of surfaces with atomic and/or sub-molecular resolution. The technique also permits

• to perform frequency shift spectroscopy to quantitatively evaluate the tip–sample interaction forces and potentials above individual atoms or molecules. The stiffness of the probe, k, is then required to perform the frequency shift-to-force conversion. However, this quantity is generally known with

• little precision. An accurate stiffness calibration is therefore mandatory if accurate force measurements are targeted. In nc-AFM, the probe may either be a silicon cantilever, a quartz tuning fork (QTF), or a length extensional resonator (LER). When used in ultrahigh vacuum (UHV) and at low temperature

Electron-induced deposition using Fe(CO)₄MA and Fe(CO)₅ – effect of MA ligand and process conditions

• Hannah Boeckers,
• Atul Chaudhary,
• Petra Martinović,
• Amy V. Walker,
• Lisa McElwee-White and
• Petra Swiderek

Beilstein J. Nanotechnol. 2024, 15, 500–516, doi:10.3762/bjnano.15.45

• nanostructures produced by FEBID are of interest for diverse applications including magnetic data storage devices [4][5][6], tips for magnetic force microscopy [4][7], or sensors [4][8]. The same applies to cobalt nanostructures, which can be prepared with high purity and shape fidelity using, in particular, the

Photocatalytic degradation of methylene blue under visible light by cobalt ferrite nanoparticles/graphene quantum dots

• Vo Chau Ngoc Anh,
• Le Thi Thanh Nhi,
• Le Thi Kim Dung,
• Dang Thi Ngoc Hoa,
• Nguyen Truong Son,
• Nguyen Thi Thao Uyen,
• Nguyen Ngoc Uyen Thu,
• Le Van Thanh Son,
• Le Trung Hieu,
• Tran Ngoc Tuyen and
• Dinh Quang Khieu

Beilstein J. Nanotechnol. 2024, 15, 475–489, doi:10.3762/bjnano.15.43

• result, the repulsion force of these species comes into play, reducing adsorption. UV–vis spectroscopy was used to study MB decolourisation (Figure 7c). The UV–vis spectra of MB present a strong adsorption band at 664 nm, corresponding to functional groups (n–π* electron transition), and two adsorption