Electron transport through nanoscale multilayer graphene and hexagonal boron nitride junctions

• Aleksandar Staykov and
• Takaya Fujisaki

Beilstein J. Nanotechnol. 2025, 16, 2132–2143, doi:10.3762/bjnano.16.147

• h-BN with Stone–Wales defect. For graphite and bulk h-BN, we adopt a graphite unit cell with A–B stacking consisting of two layers and two atoms per layer. We perform geometry optimization, density of states (DOS) calculations, and band structure calculations. For graphite and h-BN with Stone–Wales

• band structure are calculated. The graphitic nitrogen doping is performed for a 4 × 4 × 1 supercell with one nitrogen atom substituting one carbon atom per layer. Figure 1 shows the unit cell of graphite, the DOS of graphite, the band structure of graphite, the unit cell of h-BN, the DOS of h-BN, the

• band structure of h-BN, and a schematic of the Brillouin zone. Graphite is a zero-bandgap semiconductor, while h-BN is a large-bandgap semiconductor with a direct bandgap of 4.58 eV and an indirect bandgap of 4.46 eV. The experimental optical bandgap of h-BN was measured to be approximately 6.0 eV [32

Laser processing in liquids: insights into nanocolloid generation and thin film integration for energy, photonic, and sensing applications

• Akshana Parameswaran Sreekala,
• Pooja Raveendran Nair,
• Jithin Kundalam Kadavath,
• Bindu Krishnan,
• David Avellaneda Avellaneda,
• M. R. Anantharaman and
• Sadasivan Shaji

Beilstein J. Nanotechnol. 2025, 16, 1428–1498, doi:10.3762/bjnano.16.104

Electronic and optical properties of chloropicrin adsorbed ZnS nanotubes: first principle analysis

• Prakash Yadav,
• Boddepalli SanthiBhushan and
• Anurag Srivastava

Beilstein J. Nanotechnol. 2025, 16, 1184–1196, doi:10.3762/bjnano.16.87

• functional theory (DFT) to explore the sensing capabilities of a ZnS (3,3) nanotube (ZnS NT) for detecting chloropicrin (CP, CCl3NO2), a highly toxic gas. To elucidate the sensing mechanism, we systematically analyze the adsorption configurations, Mulliken charge transfer, band structure, density of states

• highly toxic chemical warfare agent, remains an area with untapped potential. Addressing this gap, the present work constructs an armchair ZnS NT to investigate its adsorption configurations, charge transfer, band structure, density of states, optical absorption, and optical conductivity using a density

• correspond to the maximum structural deformation caused by CP physisorption. These results are consistent with the adsorption energy trends. Band structures and density of states analysis The electronic properties of ZnS NT in the presence of CP molecules are analyzed with the help of band structure, total

Influence of ion beam current on the structural, optical, and mechanical properties of TiO₂ coatings: ion beam-assisted vs conventional electron beam evaporation

• Agata Obstarczyk and
• Urszula Wawrzaszek

Beilstein J. Nanotechnol. 2025, 16, 1097–1112, doi:10.3762/bjnano.16.81

• transmitted through the coating, but also information about the band structure of the materials from which it is made of. Therefore, to perform a comprehensive analysis of the band structure of the prepared titania films, optical bandgap energy (Egopt) and Urbach energy (Eu) were analyzed. The value of Egopt

Heat-induced transformation of nickel-coated polycrystalline diamond film studied in situ by XPS and NEXAFS

• Olga V. Sedelnikova,
• Yuliya V. Fedoseeva,
• Dmitriy V. Gorodetskiy,
• Yuri N. Palyanov,
• Elena V. Shlyakhova,
• Eugene A. Maksimovskiy,
• Anna A. Makarova,
• Lyubov G. Bulusheva and
• Aleksandr V. Okotrub

Beilstein J. Nanotechnol. 2025, 16, 887–898, doi:10.3762/bjnano.16.67

• eV corresponding to a second absolute gap in the diamond band structure [38]. In the TEY spectra of both PCD and Ni-PCD films, the aforementioned spectral features are well pronounced, indicating the preservation of the ordered crystalline structure of diamond in the bulk of the film after annealing

Supramolecular hydration structure of graphene-based hydrogels: density functional theory, green chemistry and interface application

• Hon Nhien Le,
• Duy Khanh Nguyen,
• Minh Triet Dang,
• Huyen Trinh Nguyen,
• Thi Bang Tam Dao,
• Trung Do Nguyen,
• Chi Nhan Ha Thuc and
• Van Hieu Le

Beilstein J. Nanotechnol. 2025, 16, 806–822, doi:10.3762/bjnano.16.61

• graphene with the intersheet distance of 3.459 Å (a), and its valence–conduction band structure in hexagonal Brillouin zone (b). The AB bilayer graphene structure intercalated with a layer of water molecules and the intersheet distance of 6.626 Å (c), and its electronic band structure in hexagonal

Thickness dependent oxidation in CrCl₃: a scanning X-ray photoemission and Kelvin probe microscopies study

• Shafaq Kazim,
• Rahul Parmar,
• Maryam Azizinia,
• Matteo Amati,
• Muhammad Rauf,
• Andrea Di Cicco,
• Seyed Javid Rezvani,
• Dario Mastrippolito,
• Luca Ottaviano,
• Tomasz Klimczuk,
• Luca Gregoratti and
• Roberto Gunnella

Beilstein J. Nanotechnol. 2025, 16, 749–761, doi:10.3762/bjnano.16.58

• the halides. This has been supported by self-consistent band structure calculations by Antoci and Mihich [7], which introduced spin degeneracy, demonstrating that CrCl3 and CrBr3 behave as metallic system because of the prominent role of the 3d states near Fermi level. In our previous publications [8

• molecular oxygen [16] at the metal species. These defects do not only change the electronic behavior of the sample by modifying the band structure [17]; they are also responsible for Curie temperature deviations, work function modifications [18], and induced long-range magnetic orders (i.e., magnetic band

Nanostructured materials characterized by scanning photoelectron spectromicroscopy

• Matteo Amati,
• Alexey S. Shkvarin,
• Alexander I. Merentsov,
• Alexander N. Titov,
• María Taeño,
• David Maestre,
• Sarah R. McKibbin,
• Zygmunt Milosz,
• Ana Cremades,
• Rainer Timm and
• Luca Gregoratti

Beilstein J. Nanotechnol. 2025, 16, 700–710, doi:10.3762/bjnano.16.54

• (Au 4f, right). c) High-resolution In 4d (middle) and P 2p (right) core-level spectra obtained at n-doped (top) and p-doped (bottom) segments of the nanowire shown in b). The band structure across the p–n junction is indicated (left). d) In 3d SPEM image of the same nanowire, positions of the spectra

Quantification of lead through rod-shaped silver-doped zinc oxide nanoparticles using an electrochemical approach

• Ravinder Lamba,
• Gaurav Bhanjana,
• Neeraj Dilbaghi,
• Vivek Gupta and
• Sandeep Kumar

Beilstein J. Nanotechnol. 2025, 16, 422–434, doi:10.3762/bjnano.16.33

• activity, and semiconductor properties. By doping ZnO nanoparticles with transition metals, we can alter their electrical, optical, and magnetic properties by introducing new electronic states into the band structure. Herein, Ag is added to ZnO nanostructures to improve their optical properties to detect

Emerging strategies in the sustainable removal of antibiotics using semiconductor-based photocatalysts

• Yunus Ahmed,
• Keya Rani Dutta,
• Parul Akhtar,
• Md. Arif Hossen,
• Md. Jahangir Alam,
• Obaid A. Alharbi,
• Hamad AlMohamadi and
• Abdul Wahab Mohammad

Beilstein J. Nanotechnol. 2025, 16, 264–285, doi:10.3762/bjnano.16.21

• have taken two approaches to developing effective solar light-activated semiconductor-based photocatalysts. The main approach is to improve the absorption of visible light of semiconductor materials by including metal or nonmetal elements. This augmentation can modify the energy band structure or

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

• when it is introduced into the NaA zeolite to form the NaA-M composite. Comparing these structures directly and examining their respective Fe–O bond lengths reveal that the magnetite cluster undergoes structural changes when confined within the zeolite. Figure 3a presents the band structure of the NaA

• cluster reduces the bandgap and induces a shift in the band structure of the NaA zeolite toward negative energies, approximately by 1 eV. This observation is consistent with the results of prior research studies [61][62][63]. Figure 3c illustrates the band structure corresponding to the isolated magnetite

• , but it also affects the band structure of the zeolite framework. Additionally, the geometry of the cluster stabilized in the zeolite cavity undergoes structural changes, which leads to modifications of its electronic and magnetic properties. Specifically, the investigation shows that the cluster

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

• al. found a shift from an indirect bandgap to a direct bandgap in arsenene under uniaxial strain along the zig-zag direction [37]. Mohan et al. employed DFT to study the effect of strain on the electrical band structure of a silicene monolayer and found a bandgap (335 meV) opening in silicene at 4

• , at a negative mechanical strain of around −14%, a bandgap of 0.2 eV becomes apparent in the band structure of ψ-graphene, changing it from zero-bandgap to a narrow-bandgap semiconductor. These results signify ψ-graphene’s low bandgap sensitivity to mechanical strain. Enhanced sensitivity to

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

• ). These band structures arise due to Bragg scattering of electromagnetic waves within the periodic structure. The refractive index contrast between the materials in the bilayers determines the spacing and position of the bands around the bandgap. The band structure calculation has been done on each

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

• [41][42][46][47]. The optimum bandgap value and its CBM/VBM positions make it suitable for photovoltaic applications and provide a guideline for selecting the absorber layers in the solar cells. Notably, multivalley and flat bands are present in the energy band structure. The formation of multiple

• structure calculation. Figure 3 shows that the calculated DOS is consistent with the electronic band structure and the bandgap values, further validating the results. Other properties that will be useful in the simulation of solar cells, such as the effective mass of charge carriers (electrons/holes

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

• 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

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

• excitations from a) sunlight and b) solar simulator. Proposed PD mechanisms of MB by MoS2/WS2 catalysts. PD stability comparison between WS2, MoS2 and WS2/MoS2 composite samples. Schematic diagram of the photocatalyst preparation. Electronic band structure for both MoS2 and WS2. Reported MoS2 and WS2-based

On the mechanism of piezoresistance in nanocrystalline graphite

• Sandeep Kumar,
• Simone Dehm and
• Ralph Krupke

Beilstein J. Nanotechnol. 2024, 15, 376–384, doi:10.3762/bjnano.15.34

• strain or piezoresistivity in graphene is expected to be small because the displacement of the Dirac point occurs in continuous k space, and strain-induced lattice distortions do not change the local band structure up to 20% strain [4]. In contrast, because of the quantized k space in carbon nanotubes

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

• band structure. Additionally, computational analyses have shown that the functionality of the linker, such as nitro, carboxylic, or amine, can affect the electrical characteristics of MOFs, particularly the bandgap. The p orbital interactions of the functional group with aromatic carbon atoms, which

Molecular nanoarchitectonics: unification of nanotechnology and molecular/materials science

• Katsuhiko Ariga

Beilstein J. Nanotechnol. 2023, 14, 434–453, doi:10.3762/bjnano.14.35

• properties were investigated. Müllen, Fasel, and co-workers have succeeded in nanoarchitectonics of graphene nanoribbons with zigzag edges with atomic precision by on-surface synthesis via cyclodehydrogenation of precursor monomers [123]. The physical properties of the graphene nanoribbons, such as band

• structure, magnetism, and charge and spin transport, are very interesting for nanoscale physics. In particular, nanostructures with zigzag edges are expected to have spin-polarized electronic edge states. The synthesized structures could play a leading role in graphene-based spintronics. In addition to

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

• curvature [35]. Finally, changes to the material composition, such as through doping or vacancy processing, can affect the LSPR because of changes in the free electron density, the electron effective mass, and the electronic band structure in general [36][37]. An understanding of the changes in absorbance

• 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

Bismuth-based nanostructured photocatalysts for the remediation of antibiotics and organic dyes

• Akeem Adeyemi Oladipo and
• Faisal Suleiman Mustafa

Beilstein J. Nanotechnol. 2023, 14, 291–321, doi:10.3762/bjnano.14.26

From a free electron gas to confined states: A mixed island of PTCDA and copper phthalocyanine on Ag(111)

• Alfred J. Weymouth,
• Emily Roche and
• Franz J. Giessibl

Beilstein J. Nanotechnol. 2022, 13, 1572–1577, doi:10.3762/bjnano.13.131

• include a metal–organic interface. At this interface, it is important to be able to modify the band structure to optimize the efficiency of a device [1]. One of the most successful methods to change the electronic structure of a molecular semiconductor device is to add a second molecular species either at

Photoelectrochemical water oxidation over TiO₂ nanotubes modified with MoS₂ and g-C₃N₄

• Phuong Hoang Nguyen,
• Thi Minh Cao,
• Tho Truong Nguyen,
• Hien Duy Tong and
• Viet Van Pham

Beilstein J. Nanotechnol. 2022, 13, 1541–1550, doi:10.3762/bjnano.13.127

• . The stability of the MoS2/TNAs heterojunction is higher than that of g-C3N4/TNAs. Keywords: band structure; g-C3N4/TiO2; MoS2/TiO2; photoelectrochemical; water splitting; Introduction Hydrogen energy has become a target pursued in the energy development strategies of many countries and regions

• chemical, thermal, and charge transport properties, which can shift the light absorption of TiO2 to the visible region [29][30][31][32]. An emerging new material in optoelectronics is g-C3N4 (bandgap of 2.65–2.7 eV) because it has an appropriate band structure with suitable energy levels regarding TiO2

LED-light-activated photocatalytic performance of metal-free carbon-modified hexagonal boron nitride towards degradation of methylene blue and phenol

• Nirmalendu S. Mishra and
• Pichiah Saravanan

Beilstein J. Nanotechnol. 2022, 13, 1380–1392, doi:10.3762/bjnano.13.114

• , lower charge transfer resistance, and improved charge carrier density (2.97 × 1019 cm−3). This subsequently enhanced the photocurrent density (three times) and decreased the photovoltage decay time (two times) in comparison to those of HBN. The electronic band structure (obtained through Mott–Schottky

• –electrolyte interface was measured as a function of the applied potential (Eappl) and enunciated through Equation 8. Furthermore, the band structure, Debye length (LDB), density of charge carriers (Nd), and width of the space charge region (Wsc) pertaining to MBN-80 could also be calculated from the Mott

• ) photocatalytic performance of MB up to five cycles. (h, i) SEM images of MBN-80 before and after five reuse cycles. (a) Electronic band structure demonstrating the edge potentials for MBN. (b) Charge trapping analysis using various quenching reagents and (c) GC–MS analysis for the obtained intermediates. A

Recent trends in Bi-based nanomaterials: challenges, fabrication, enhancement techniques, and environmental applications

• Vishal Dutta,
• Ankush Chauhan,
• Ritesh Verma,
• C. Gopalkrishnan and
• Van-Huy Nguyen

Beilstein J. Nanotechnol. 2022, 13, 1316–1336, doi:10.3762/bjnano.13.109

• from bismuth oxyiodides at different temperatures (Figure 3a). The photoabsorption wavelength of these bismuth oxyiodides has been tuned between 400 and 700 nm. Also, these compounds have a distinctive microstructure and a controllable band structure. (Figure 3b). The breakdown of antibiotics and

• pollutants such as tetracycline hydrochloride, bisphenol A (BPA), and RhB was used to measure the photocatalytic activity of the bismuth oxyiodides. The activity decreased in the sequence Bi4O5I2–Bi5O7I > Bi4O5I2 > BiOI, which is linked to charge separation efficiency and band structure. Engineered Bi

• intermediates from the synthesis process into photocatalysts to alter the energy band structure and increase photocatalytic activity [89]. A simple two-step technique was used to develop a novel compound photocatalyst of Bi/BiOBr-Bi5+ [90]. X-ray diffraction, field-emission transmission electron microscopy, and