Ultrablack color in velvet ant cuticle

• Vinicius Marques Lopez,
• Wencke Krings,
• Juliana Reis Machado,
• Stanislav Gorb and
• Rhainer Guillermo-Ferreira

Beilstein J. Nanotechnol. 2024, 15, 1554–1565, doi:10.3762/bjnano.15.122

• , dehydration proceeded through sequential baths of 70%, 90%, and three changes of 100% alcohol. The material (meso and metasoma) was embedded in epoxy resin, and the molds were polymerized at 60 °C. After block trimming, ultrathin sections (60 to 80 nm) were obtained using a Leica EM UC7 ultramicrotome (EM UC7

• , Leica Biosystems, Solms, Germany) and contrasted with osmium tetroxide. Confocal laser scanning microscopy (CLSM) The capacity of insect cuticle to emit autofluorescence at various wavelengths is extensively documented, influenced by material composition, degree of sclerotization, and the presence of

• longitudinal absorptive bands. These are often rods of chitin embedded in a protein matrix [23]. The authors also suggested that there is a proteinaceous filling material, which tends to leach out during preparation of the specimens for SEM, leaving behind empty lacunae. Modelled reflectance of V. orientalis

The round-robin approach applied to nanoinformatics: consensus prediction of nanomaterials zeta potential

• Dimitra-Danai Varsou,
• Arkaprava Banerjee,
• Joyita Roy,
• Kunal Roy,
• Giannis Savvas,
• Haralambos Sarimveis,
• Ewelina Wyrzykowska,
• Mateusz Balicki,
• Tomasz Puzyn,
• Georgia Melagraki,
• Iseult Lynch and
• Antreas Afantitis

Beilstein J. Nanotechnol. 2024, 15, 1536–1553, doi:10.3762/bjnano.15.121

• Kingdom NovaMechanics Ltd., Nicosia 1070, Cyprus 10.3762/bjnano.15.121 Abstract A key step in building regulatory acceptance of alternative or non-animal test methods has long been the use of interlaboratory comparisons or round-robins (RRs), in which a common test material and standard operating

• the NanoSolveIT Hamaker tool (https://hamaker.cloud.nanosolveit.eu/). The Hamaker constant is a material-specific value that quantifies the strength of van der Waals interactions between NPs, depending on the materials and the surrounding medium. A higher (positive) Hamaker constant indicates stronger

Electrochemical nanostructured CuBTC/FeBTC MOF composite sensor for enrofloxacin detection

• Thi Kim Ngan Nguyen,
• Tien Dat Doan,
• Huy Hieu Luu,
• Hoang Anh Nguyen,
• Thi Thu Ha Vu,
• Quang Hai Tran,
• Ha Tran Nguyen,
• Thanh Binh Dang,
• Thi Hai Yen Pham and
• Mai Ha Hoang

Beilstein J. Nanotechnol. 2024, 15, 1522–1535, doi:10.3762/bjnano.15.120

• material for electrochemical sensor applications because of their high loading quantity and surface area, defined structures, and chemical stability [19][20]. Since the first report by Yaghi and his group in 1994 [21], MOFs have attracted great attention. The first publication related to a fluorescent

• in the electrode material. Electrochemical property The Nyquist diagrams in Figure 5 were obtained using electrochemical impedance spectroscopy (EIS) in a 0.1 M KCl solution containing 5 mM [Fe(CN)6]3−/4−. Based on the EIS analysis, the charge transfer resistances (Rct) of CPE, CuBTC@CPE, and (Cu)(Fe

• successfully synthesized using a solvothermal method. The mixture of these MOFs demonstrated a high surface area, substantial total pore volume, and small capillary diameters. This hybrid material was then utilized as an electrode material for an electrochemical sensor designed to detect enrofloxacin through

Integrating high-performance computing, machine learning, data management workflows, and infrastructures for multiscale simulations and nanomaterials technologies

• Fabio Le Piane,
• Mario Vozza,
• Matteo Baldoni and
• Francesco Mercuri

Beilstein J. Nanotechnol. 2024, 15, 1498–1521, doi:10.3762/bjnano.15.119

• novel materials with tailored functionalities and enabling the identification of patterns and trends. Moreover, high-throughput computational screening allows for the rapid evaluation of extensive material libraries, providing researchers with a systematic and efficient approach to identify promising

• reality (VR) and augmented reality (AR) have shown promise in materials visualization and design. VR and AR platforms offer immersive and interactive experiences, enabling researchers to visualize complex material structures, analyze properties, and manipulate models in real time. These technologies

• critical aspect of digital strategies for materials/nanomaterials development [16]. A digital twin represents a virtual replica of a physical material, capturing its properties, behavior, and performance in a digital form. Creating a digital twin involves integrating various types of data, such as

Effect of radiation-induced vacancy saturation on the first-order phase transformation in nanoparticles: insights from a model

• Aram Shirinyan and
• Yuriy Bilogorodskyy

Beilstein J. Nanotechnol. 2024, 15, 1453–1472, doi:10.3762/bjnano.15.117

• literature review reveals that the stability of materials under irradiation is influenced by numerous factors. Some of these characteristic factors include the elemental composition and chemical structure, the microstructure of the material (including grain boundaries, defects, dislocations, and interfaces

• ), the dose and energy of the radiation source, different types of radiation, environmental conditions, the purity and homogeneity of the material, and the crystal structure and phase stability. Let us briefly consider these publications and highlight characteristic factors to facilitate understanding

• have identified only a few papers proposing a thermodynamic assessment [17][18][19][20]. Our aim in this work is to fill this gap. Shen’s proposed qualitative framework suggests that the grain size of a material influences its resistance to amorphization and the removal of radiation defects by altering

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

• two-dimensional (2D) material, consisting of a single layer of sp2-hybridized carbon atoms arranged together in a hexagonal lattice [1]. Because of its extraordinary electrical and thermal conductivity, large surface area, and easy chemical functionalization, it provides a variety of applications in

• pliable displays and as strengthening material in composites [2][3][4]. It has also gained considerable attention among researchers for its application in hydrogen storage, owing to its good adsorption capacity and controllable storage and re-release of hydrogen at efficient temperatures [4][5]. The

• an anode material in Li-ion batteries [16]. Theoretical investigations also suggest that when ψ-graphene is decorated with transition metals like zirconium, yttrium, and titanium, it can serve as an excellent adsorbent for hydrogen storage [42][44][45]. DFT calculations have shown that the adsorption

Ion-induced surface reactions and deposition from Pt(CO)₂Cl₂ and Pt(CO)₂Br₂

• Mohammed K. Abdel-Rahman,
• Patrick M. Eckhert,
• Atul Chaudhary,
• Johnathon M. Johnson,
• Jo-Chi Yu,
• Lisa McElwee-White and
• D. Howard Fairbrother

Beilstein J. Nanotechnol. 2024, 15, 1427–1439, doi:10.3762/bjnano.15.115

• the metal of interest. Furthermore, as the volatile species escape the system, they can collide with adsorbed material leading to a cascade of momentum transfer events [43]. In contrast to FIBID, FEBID occurs via different electron stimulated mechanisms, namely, dissociative electron attachment (DEA

• sputtering of deposited material [21][22][25]. Recently, it was reported that the ion identity plays a major role in FIBID of Pt from MeCpPtMe3 [41]. In this study, Pt(IV) reduction from Ne+ and Ar+ bombardment resulted in the loss of four CH3 groups, whereas He+ and H2+ bombardment resulted in the loss of

Lithium niobate on insulator: an emerging nanophotonic crystal for optimized light control

• Midhun Murali,
• Amit Banerjee and
• Tanmoy Basu

Beilstein J. Nanotechnol. 2024, 15, 1415–1426, doi:10.3762/bjnano.15.114

• , India Microsystem Design-Integration Lab, Physics Department, Bidhan Chandra College, Asansol 713303, West Bengal, India 10.3762/bjnano.15.114 Abstract Lithium niobate (LN) stands out as a versatile nonlinear optoelectronic material which can be directly applied in tunable modulators, filters

• electromagnetic simulation. The forbidden-frequency region indifferent from the bulk material has been observed around 1.55 µm. A high refractive index and non-linear optical and electro-optical properties enable LN to be used for more efficient manipulation of light. The highly reflective quarternary stack can

• (QIP) systems. Despite the challenges such as fabrication complexity [6] and loss mitigation scalability to complex circuits [7], the potential benefits of DBRs for QIP applications continue to drive research and development in this field [8]. As fabrication techniques and material systems develop

Various CVD-grown ZnO nanostructures for nanodevices and interdisciplinary applications

• The-Long Phan,
• Le Viet Cuong,
• Vu Dinh Lam and
• Ngoc Toan Dang

Beilstein J. Nanotechnol. 2024, 15, 1390–1399, doi:10.3762/bjnano.15.112

• comparison to other compounds [4][5][6]. Specifically, its large bandgap energy Eg ≈ 3.4 eV is comparable to GaN – a typical material for blue-light-emitting diode (LED) technology [7][8]. Also, its exciton binding energy is higher than the thermal energy at 300 K, and it has high-quality optical

• microcavities [9]. Additionally, it is a transparent semiconductor with significant piezoelectricity [10]. These noble characteristics suggest ZnO to be a potential material in the fabrication of UV/blue/green LEDs, solid-state random lasers, UV-absorption devices, and nanogenerators [9][11][12][13]. Magnetic

• intelligence and internet of things [15][16][17]. Particularly during material fabrication processes, it has been discovered that ZnO exhibits many interesting structures in the nanoscale, such as rods, wires, rings, tubes, helixes, stars, bows, propellers, and cages [18][19][20][21][22][23][24]. Together with

A biomimetic approach towards a universal slippery liquid infused surface coating

• Ryan A. Faase,
• Madeleine H. Hummel,
• AnneMarie V. Hasbrook,
• Andrew P. Carpenter and
• Joe E. Baio

Beilstein J. Nanotechnol. 2024, 15, 1376–1389, doi:10.3762/bjnano.15.111

• reducing the thrombogenicity of a material lies in addressing the intricate layer of protein within blood that adsorbs to any surface it comes into contact with. This layer is responsible for the initiation of host responses such as coagulation or inflammation. To address the body’s reaction to these

• substrate. Over a decade ago, Lee et al. demonstrated that mussels could adhere to virtually any surface through a molecule called polydopamine (PDA) [19]. The power of PDA lies in its ability to coat a thin layer onto any material, from polymers and metals to glass. The authors also demonstrated the

• , producing the foundation of a SLIPS material (Figure 1). In this work we propose and characterize a two-step process, forming a SLIPS layer via a sticky PDA film, to modify the surface of three different materials. To test this combination of PDA and SLIPS we used three distinct materials, cylic olefin

Green synthesis of carbon dot structures from Rheum Ribes and Schottky diode fabrication

• Muhammed Taha Durmus and
• Ebru Bozkurt

Beilstein J. Nanotechnol. 2024, 15, 1369–1375, doi:10.3762/bjnano.15.110

• were calculated as 566 nm and 5.25 eV, respectively. The ideality factor and the measured barrier height (Φb) of the CDs-based Schottky diode were calculated as 9.1 and 0.364 eV, respectively. The CDs were used as semiconductor material in a Schottky diode, and the diode exhibited rectification

• synthesis methods to obtain CDs from natural products are generally divided into top-down and bottom-up approaches, depending on the carbon source and the process used. In top-down syntheses, materials of desired size and structure are obtained from a bulk material. In bottom-up syntheses, larger

• switching speed and low forward voltage [14]. In this study, CDs were synthesized in a single step by hydrothermal synthesis using Rheum Ribes, a natural material, for the first time, and diodes were fabricated using the new CDs. To our knowledge, studies on diodes with CDs obtained from natural materials

Out-of-plane polarization induces a picosecond photoresponse in rhombohedral stacked bilayer WSe₂

• Guixian Liu,
• Yufan Wang,
• Zhoujuan Xu,
• Zhouxiaosong Zeng,
• Lanyu Huang,
• Cuihuan Ge and
• Xiao Wang

Beilstein J. Nanotechnol. 2024, 15, 1362–1368, doi:10.3762/bjnano.15.109

• deposited onto the heterojunctions through metal thermal evaporation. Material and performance characterization The optical images of heterojunctions were obtained using a microscope (ZEISS, Axio Scope A1). The SHG and PL measurements were performed by using a scanning confocal microscope (WITec, alpha 300R

Investigation of Hf/Ti bilayers for the development of transition-edge sensor microcalorimeters

• Victoria Y. Safonova,
• Anna V. Gordeeva,
• Anton V. Blagodatkin,
• Dmitry A. Pimanov,
• Anton A. Yablokov and
• Andrey L. Pankratov

Beilstein J. Nanotechnol. 2024, 15, 1353–1361, doi:10.3762/bjnano.15.108

• ongoing, and the choice of a superconductor material plays an important role here [6][7]. An increase in sensitivity can be achieved by lowering the critical temperature TC below 100 mK. A known solution is two- or multilayer films of various superconductors and normal metals to suppress the transition

• of Hf is lower than that of Ti, another widely used TES material. This means that the same amount of energy will give a higher temperature change in hafnium than in titanium-based TES. The listed points make hafnium a promising material for TES development. In this work, Hf/Ti bilayer bridges of

• resistance of the material and its critical temperature only. For sample A4, RS is 1 Ω/□ and τ0 is 1.5 × 10−5. As the critical temperature TC, we take the value of 125.4 mK, where R becomes zero. The curve with these parameters is shown in Figure 5 (blue curve). As can be seen, it decreases much sharper than

Hymenoptera and biomimetic surfaces: insights and innovations

• Vinicius Marques Lopez,
• Carlo Polidori and
• Rhainer Guillermo Ferreira

Beilstein J. Nanotechnol. 2024, 15, 1333–1352, doi:10.3762/bjnano.15.107

• and durability. For instance, low-friction coatings inspired by Hymenoptera cuticles can be applied to materials to reduce wear and tear, thereby enhancing performance, and extending the lifespan of the material. Surface roughness can have beneficial effects on the overall aerodynamic characteristics

• . Additionally, when threatened, these ants possess the remarkable ability to jump several centimeters propelled by the force of their mandibles [69]. Engineers and material scientists can draw inspiration from these natural designs to develop lightweight yet durable components that enhance energy absorption and

• ., honey bees, bumble bees, and orchid bees) exhibit a pollen basket on the hindlegs called corbicula [136]. Bees pack pollen grains along with vegetal resins and nectar in their corbiculae and take flight with this material without losing the attachment force even under great air drag and movement-derived

Interaction of graphene oxide with tannic acid: computational modeling and toxicity mitigation in C. elegans

• Romana Petry,
• James M. de Almeida,
• Francine Côa,
• Felipe Crasto de Lima,
• Diego Stéfani T. Martinez and
• Adalberto Fazzio

Beilstein J. Nanotechnol. 2024, 15, 1297–1311, doi:10.3762/bjnano.15.105

• Abstract Graphene oxide (GO) undergoes multiple transformations when introduced to biological and environmental media. GO surface favors the adsorption of biomolecules through different types of interaction mechanisms, modulating the biological effects of the material. In this study, we investigated the

• interaction of GO with tannic acid (TA) and its consequences for GO toxicity. We focused on understanding how TA interacts with GO, its impact on the material surface chemistry, colloidal stability, as well as, toxicity and biodistribution using the Caenorhabditis elegans model. Employing computational

• -dependent mitigating effect on the toxicity of GO, which can be attributed not only to the surface interactions between the molecule and the material but also to the inherent biological properties of TA in C. elegans. Our findings contribute to a deeper understanding of GO’s environmental behavior and

Mn-doped ZnO nanopowders prepared by sol–gel and microwave-assisted sol–gel methods and their photocatalytic properties

• Cristina Maria Vlăduț,
• Crina Anastasescu,
• Silviu Preda,
• Oana Catalina Mocioiu,
• Simona Petrescu,
• Jeanina Pandele-Cusu,
• Dana Culita,
• Veronica Bratan,
• Ioan Balint and
• Maria Zaharescu

Beilstein J. Nanotechnol. 2024, 15, 1283–1296, doi:10.3762/bjnano.15.104

• substrates [3][15][16]. While traditional heating methods cause inhomogeneities by slowly distributing the heat from the surface to the core of the material or within the entire volume of the solution, microwaves allow for quick and uniform heating because they can penetrate to a depth depending on the

• dielectric properties of material [17]. Therefore, instantaneous decomposition of the precursors occurs, leading to the formation of a supersaturated solution. Consequently, appropriate conditions for obtaining materials with well-defined properties (i.e., monodispersed nanoparticles from rapid and brief

• powders, leading to a mass loss of roughly 35% for SG and 40% for MW. This process is exothermic and observed around 309 °C. During the third phase, between 350 and 500 °C, structural hydroxy groups are removed, and any remaining organic material is burned off, resulting in a mass loss of approximately 11

New design of operational MEMS bridges for measurements of properties of FEBID-based nanostructures

• Bartosz Pruchnik,
• Krzysztof Kwoka,
• Ewelina Gacka,
• Dominik Badura,
• Piotr Kunicki,
• Andrzej Sierakowski,
• Paweł Janus,
• Tomasz Piasecki and
• Teodor Gotszalk

Beilstein J. Nanotechnol. 2024, 15, 1273–1282, doi:10.3762/bjnano.15.103

• materials [18][19][20]. The limitation of FEBID technology is proximity deposition, also known as the halo effect, where secondary electrons cause unwanted deposition in an area (the halo) significantly larger than the assumed beam spot [21]. If the deposited material is electrically conductive, it can

• the material parameters provided by the “MEMS” library. The geometry of the model was defined by the technological design. Microfabrication artefacts were not taken into account. The model was analysed in the steady-state study. The solid mechanics and heat transfer modules were used together with the

• (GIS) for the supply of precursors required in the FEBID processes. In the experiments carried out, trimethyl(methylcyclopentadienyl)platinum(IV) (MeCpPtMe3) was used to deposit the Pt(C) material. Microfabrication of nanostructures and modification of opMEMS, both mechanically and electrically, is

Functional morphology of cleaning devices in the damselfly Ischnura elegans (Odonata, Coenagrionidae)

• Silvana Piersanti,
• Gianandrea Salerno,
• Wencke Krings,
• Stanislav Gorb and
• Manuela Rebora

Beilstein J. Nanotechnol. 2024, 15, 1260–1272, doi:10.3762/bjnano.15.102

• particle removal efficiency in intact insects and in insects with ablated grooming devices. The grooming devices are constituted of long setae from which a concave cuticular lamina develops towards the medial side of the leg. Each seta shows a material gradient of resilin from its basal to the distal

• confocal laser scanning microscopy (CLSM). The eye and antennal grooming behavior of the damselfly Ischnura elegans (Vander Linden, 1820) adults (Odonata, Coenagrionidae) was observed and analyzed to evaluate the particle removal efficiency in intact and ablated insects. Material and Methods Insects

• scanning electron microscope FE SEM LEO 1525 (ZEISS, Oberkochen, Germany) at 5 kV accelerating voltage. Confocal laser scanning microscopy A CLSM-based method established by Michels and Gorb [37], to analyze material compositions and their gradients in arthropod cuticle by visualizing autofluorescence, was

The role of a tantalum interlayer in enhancing the properties of Fe₃O₄ thin films

• Hai Dang Ngo,
• Vo Doan Thanh Truong,
• Van Qui Le,
• Hoai Phuong Pham and
• Thi Kim Hang Pham

Beilstein J. Nanotechnol. 2024, 15, 1253–1259, doi:10.3762/bjnano.15.101

• , Zhang et al. successfully applied a layer of Fe3O4(001) on a MgO(001) substrate. The resulting material exhibited saturation magnetization and magnetic moment values of 407 ± 5 emu/cm3 (3.26 ± 0.04 μB/(f.u.)) and 3.31 ± 0.15 μB/(f.u.), respectively [23]. This paper addresses the deposition of Fe3O4 thin

• interlayer has an effect on the crystallization of the Fe3O4 film. XRD patterns provide further information about the structural properties of a material, such as lattice constant (a), dislocation density (δ), and microstrain (ε). Bragg’s law was used to calculate the d-spacing of the Fe3O4(311) and Fe3O4

Dual-functionalized architecture enables stable and tumor cell-specific SiO₂NPs in complex biological fluids

• Iris Renata Sousa Ribeiro,
• Raquel Frenedoso da Silva,
• Romênia Ramos Domingues,
• Adriana Franco Paes Leme and
• Mateus Borba Cardoso

Beilstein J. Nanotechnol. 2024, 15, 1238–1252, doi:10.3762/bjnano.15.100

• improved colloidal stability [25][26]. Remarkably, functionalized NPs were stable in a complex medium (cell culture medium and human plasma) and showed greater potential for recognition by tumor cells. Material and Methods Materials Tetraethyl orthosilicate (TEOS, 98%), (3-aminopropyl)triethoxysilane

• compound possibly prevents these interactions, ensuring the colloidal stability of NPs without increasing hemolysis. It is noteworthy that for a material to be considered hemolytic, it must cause a percentage of hemolysis greater than 5% [36]. When the incubation was performed in DMEM (10% FBS), no

Enhanced catalytic reduction through in situ synthesized gold nanoparticles embedded in glucosamine/alginate nanocomposites

• Chi-Hien Dang,
• Le-Kim-Thuy Nguyen,
• Minh-Trong Tran,
• Van-Dung Le,
• Nguyen Minh Ty,
• T. Ngoc Han Pham,
• Hieu Vu-Quang,
• Tran Thi Kim Chi,
• Tran Thi Huong Giang,
• Nguyen Thi Thanh Tu and
• Thanh-Danh Nguyen

Beilstein J. Nanotechnol. 2024, 15, 1227–1237, doi:10.3762/bjnano.15.99

• , offering a potent solution for dye remediation [28]. In our ongoing research, we synthesized for the first time AuNPs using GluN molecules, serving as both interaction agents to cross-link Ca-Alg gelispheres and reducing agents, thereby providing a novel material for the stabilization of AuNPs. The

• at the SPR band, indicative of increased AuNP formation, while the λmax values exhibited insignificant changes (Figure 2A,B). However, at higher Au3+-to-gel ratios (9%), we observed the presence of solid material after synthesis, likely due to nanocomposite aggregation. Therefore, to achieve

A low-kiloelectronvolt focused ion beam strategy for processing low-thermal-conductance materials with nanoampere currents

• Annalena Wolff,
• Nico Klingner,
• William Thompson,
• Yinghong Zhou,
• Jinying Lin and
• Yin Xiao

Beilstein J. Nanotechnol. 2024, 15, 1197–1207, doi:10.3762/bjnano.15.97

• , finite element simulations, and numerical modelling results and compared to experiments. The results indicate that with lower accelerator voltages, higher ion beam currents in the nanoampere range can be used to pattern or image soft material and non-resin-embedded biological samples with increased

• by milling a TEM lamella and assessing the ion beam-induced heat damage in collagen. Purified collagen was selected as the experimental test material for two main reasons. First, it is the principal component of skin, for which well-documented literature values are readily available [21]. Second

• lower thermal conductivity than skin. The theoretical work presented here assumes an isotropic and homogenous and flat specimen. Samples are generally more complex, exhibiting different sample topographies as well as material anisotropies. These factors are likely to play a crucial role, and future work

Synthesis, characterization and anticancer effect of doxorubicin-loaded dual stimuli-responsive smart nanopolymers

• Ömür Acet,
• Pavel Kirsanov,
• Burcu Önal Acet,
• Inessa Halets-Bui,
• Dzmitry Shcharbin,
• Şeyda Ceylan Cömert and
• Mehmet Odabaşı

Beilstein J. Nanotechnol. 2024, 15, 1189–1196, doi:10.3762/bjnano.15.96

• researched thermosensitive polymers [21][24]; it is widely utilized in controlled drug release experiments [26][27][28] as its lower critical solution temperature (LCST) of 32 °C is near the body temperature [21]. It has been reported that vinyl imidazole (VIm) is a pH-responsive material [29]. The

• tumors [35][36] and retained longer than negatively charged and/or neutral structures [36]. This phenomenon demonstrates the potential of utilizing these SNPs in biomedicine. DOX loading to SNPs One of the most important points when designing a DD material is its drug-carrying capacity because a

AI-assisted models to predict chemotherapy drugs modified with C₆₀ fullerene derivatives

• Jonathan-Siu-Loong Robles-Hernández,
• Dora Iliana Medina,
• Katerin Aguirre-Hurtado,
• Marlene Bosquez,
• Roberto Salcedo and
• Alan Miralrio

Beilstein J. Nanotechnol. 2024, 15, 1170–1188, doi:10.3762/bjnano.15.95

• high biological activity in plants [28] and within mitochondrial dynamics [29]. Since the evaluation of novel drugs is a task that requires significant human and material resources, innovative strategies have been formulated as alternatives. Quantitative structure–activity and quantitative structure

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

• Anup Shrivastava Shivani Saini Dolly Kumari Sanjai Singh Jost Adam Computational Materials and Photonics (CMP), Department of Electrical Engineering and Computer Science, University of Kassel, Kassel, Germany Computational Nano-Material Research Lab (CNMRL), Indian Institute of Information

• characteristics of group IV–VI dichalcogenides are yet to be thoroughly investigated. This manuscript reports on monolayer Ge2Se2 (a group IV–VI dichalcogenide), its optoelectronic behavior, and its potential application in photovoltaics. When employed as a hole transport layer, the material fosters an

• astonishing device performance. We use ab initio modeling for the material prediction, while classical drift–diffusion drives the device simulations. Hybrid functionals calculate electronic and optical properties to maintain high accuracy. The structural stability has been verified using phonon spectra. The E