Search Results (63)

Single-crystal diamond (SCD) is an ideal substrate material for semiconductor devices due to its extremely wide bandgap and exceptionally high thermal conductivity. However, diamond’s extreme hardness and chemical inertness pose challenges for the fabrication of ultra-smooth surfaces. Traditional polishing processes are not only inefficient but also prone to introducing subsurface defects, which severely degrade device performance. To address the above issues, this study proposes a hybrid polishing process combining reactive ion etching (RIE) surface modification with chemical mechanical polishing (CMP), which enables low-loss atomic-level processing of SCD. The study found that RIE treatment induces lattice disorder on the diamond surface, forming a sp²-hybridized amorphous carbon-modified layer. Compared to the sp³ structure of native diamond, this modified layer has lower hardness and is easier to remove. We conducted the verification of the optimized process using high-quality single-crystalline diamond (SCD) samples with an initial surface roughness Ra of 0.68 nm. Under the optimized RIE parameters (substrate bias power: 200 W, etching time: 600 s, gas flow ratio of Ar:O₂:CF₄ = 40:50:10), the surface roughness Ra was reduced to as low as 0.35 nm after 2 h of CMP treatment. Furthermore, systematic characterization of the SCD’s as-received surface, RIE-modified surface, and CMP-treated surface was performed using Raman spectroscopy and X-ray photoelectron spectroscopy (XPS), elucidating the “etching modification–mechanical removal” polishing mechanism. Full article

The precursor infiltration and pyrolysis (PIP) route is widely adopted to fabricate carbon fiber-reinforced silicon carbide (C_f/SiC) composites; however, the atomic-scale restructuring of the pyrolytic carbon/silicon carbide (PyC/SiC) interface during ceramization—and its impact on mechanical integrity—remains elusive. Here, reactive molecular dynamics (ReaxFF MD) simulations elucidate the coupled thermochemical–mechanical evolution of polycarbosilane (PCS) precursors on PyC substrates with orientation angles (OAs) of 0°, 25°, 55°, and 85°. Dynamic pyrolysis triggers a pivotal transition from sp² to sp³ hybridization at the interface. High-OA substrates (55° and 85°) present a dense population of reactive edge sites, fostering extensive cross-interfacial covalent bonding. Subsequent shear loading reveals that these pyrolysis-induced chemical bridges govern failure modes, shifting from interlayer sliding dominated by weak non-bonded interactions (0°) to ductile fracture featuring uniform plasticity and crack deflection. The OA = 55° interface attains a theoretical peak shear strength of 15 GPa and exhibits the most favorable combination of high strength and ductile failure under tensile loading, owing to an optimal balance between reactive site availability and interlayer steric openness. In contrast, the OA = 85° interface, despite comparable peak stress, fails via brittle crack penetration into the SiC matrix. By correlating atomistic structure with macroscopic performance, this study provides a bottom-up framework for engineering C_f/SiC composites via interfacial texturing and optimized pyrolysis protocols. Full article

The emergence of advanced low-dimensional materials of the graphene family opens up unique opportunities for energy-efficient and fast processing of electrical and optical signals in a wide spectral range from ultraviolet to infrared. Non-volatile resistive states in memristors based on two-dimensional (2D) crystals, 1D nanoribbons, and 0D quantum dots are accessible for control by light and an electric field due to polarization and rearrangement of sp²-sp³ hybridization of carbon atoms, as well as due to photoinduced phase transitions. Two-dimensional materials possess unique structural and electronic properties required for the development of highly efficient nanoenergy memristor devices for low-energy information technology. This article discusses memristors and photomemristors based on graphene, graphene oxide, diamane, and chalcogenide semiconductors such as MoS₂, WSe₂, MoS_2−xO_x, which are structurally similar to graphene and have a 2D layered structure. Memristors based on graphene and graphene oxide, bigraphene, and diamane, fabricated using localized electron irradiation, exhibit nonlinear behavior and well-controlled memristive states associated with sp²-sp³ transitions of carbon atoms under low-power conditions. The review highlights the dual role of graphene as an active material and electrode, as well as the redox control mechanism. Due to a well-controlled redox process, graphene-based devices exhibit the dynamic behavior required for neuromorphic computing directly in the sensor, reducing the energy and time costs associated with data processing. Neuromorphic computing in a photomemristor-based sensor enables the creation of a compact nano-energy system for real-time information recognition in a wide spectral range, similar to biological vision, for use in self-driving cars, personalized medicine, and other applications. Full article

Ferrate as an environmentally friendly oxidant has been widely used in the environmental remediation and versatile functionalization of carbon-based materials. In this study, we investigated its ability to induce surface wettability of polymers and its emerging applications in separating mixed plastics through flotation for recycling. It was found that ferrate (VI) formed oxygen-containing groups on the surface of polycarbonates (PCs) by selectively oxidizing the sp³-hybridized carbon atoms into hydroxyl and carboxyl moieties, in addition to introducing nanoscale iron oxides. This facilitated the selective hydrophilization of PC with a water contact angle of 60.7° but did not clearly affect the surface wettability of polyvinyl chloride (PVC). This difference in surface wettability highlighted the distinct floatability properties of PC and PVC, which can be utilized to separate mixtures of these plastics with the aid of flotation. A central composite design (CCD) utilizing response surface methodology (RSM) was applied to model ferrate oxidation and to optimize flotation. Under the optimized conditions, mixtures of PC and PVC were efficiently separated with recovery and purity values of more than 99.8 ± 0.3%. Our findings provide a rational understanding of polymer wettability tailoring and expand its emerging applications in waste plastic recycling to address environmental problems. Full article

Microwave-Induced Hydrogen Plasma (MIHP) is introduced as a novel synthesis route for producing high-entropy carbides (HECs), offering an alternative to conventional mechanical alloying and/or sintering techniques. In this study, a representative HEC composition, ${\mathrm{MoNbTaVWC}}_5$, was successfully synthesized using MIHP processing at 200 Torr. The process employs microwave energy to generate hydrogen plasma to facilitate carbothermal reduction of metal oxide precursors. The plasma environment generates abundant reactive atomic hydrogen species, which enhance reaction spontaneity and promote efficient HEC formation. X-ray diffraction confirmed the formation of a single-phase rocksalt-type face-centered cubic structure. Scanning electron microscopy combined with energy-dispersive X-ray spectroscopy confirmed uniform elemental distribution within the synthesized microstructure. Nanoindentation measurements yielded hardness and elastic modulus values consistent with literature reports for similar compositions. X-ray photoelectron spectroscopy confirmed the chemical state of carbon to be primarily bonded with metals as carbides, with only minor oxygen present as metal-oxides. Raman spectroscopy performed over the 750–1900 ${\mathrm{cm}}^{-1}$ range yielded a featureless spectrum with no detectable D or G bands often observed for sp²-hybridized disordered carbon, graphite, or graphene materials. These results validate the structural and chemical purity of the synthesized HECs. This work aims to demonstrate the feasibility and reproducibility of MIHP as a synthesis method for HECs. Full article

Metal–organic frameworks (MOFs) are novel porous crystalline materials formed through the self-assembly of metal ions and organic ligands. They have various advantages, including tunable chemical and electronic structures, high porosity, and large specific surface areas. Owing to their unique structural and physicochemical properties, MOFs have been widely applied in the fields of catalysis, supercapacitors, sensors, and drug recognition/delivery. However, the intrinsic poor stability and low electrical conductivity of conventional MOFs severely hinder their practical implementation. Graphdiyne (GDY), a unique carbon allotrope, features a new structure composed of both sp²- and sp-hybridized carbon atoms. Its distinct chemical and electronic configuration endow it with exceptional properties such as natural bandgap, uniform in-plane cavities, and excellent electronic conductivity. Integrating MOFs with GDY can effectively overcome the intrinsic limitations of MOFs and expand their potential applications. As emerging hybrid materials, MOF/GDY composites and their derivatives have attracted increasing attention in recent years. This article reviews recent advances in the synthesis strategies of MOF/GDY composites and their derivatives, along with their performance and applications in catalysis, energy storage, and biological sensors. It also discusses the future opportunities and challenges faced in the development of these promising composite materials, aiming to inspire interest and provide scientific guidance. Full article

A novel all-sp³-hybridized superhard carbon allotrope, Ibca-C₆₄, is proposed based on first-principles calculations combined with the RG² (space group and graph theory) structure search method. A systematic investigation of its stability, mechanical properties, and electronic structure is performed. The results indicate that the energy difference between Ibca-C₆₄ and diamond is only 0.295 eV/atom, suggesting its metastability. Detailed analysis of its elastic constants and phonon spectrum confirms both mechanical and dynamical stability. The Ibca-C₆₄ structure demonstrates exceptional mechanical performance, with a Vickers hardness of 83.9 GPa. Furthermore, it possesses a wide direct band gap of 5.58 eV, indicating that Ibca-C₆₄ is a superhard semiconductor material with outstanding mechanical properties. Full article

Terminal alkynes, characterized by sp-hybridized carbon atoms at the molecular termini, possess high electron density and exceptional chemical reactivity. These properties make them ideal candidates for the synthesis of one-dimensional molecular wires and two-dimensional networks. Advances in nanoscale characterization techniques, such as scanning tunneling microscopy and atomic force microscopy, have enabled the real-space visualization of molecular assembly and chemical reactions of terminal alkynes and in situ atomic-level manipulations under surface-confined conditions. In addition, through the combination of spectroscopic measurements, physicochemical properties of and information about resulting nanostructures have been achieved. Moreover, density functional theory calculations provide deeper insights into the underlying reaction pathways and mechanisms. From this perspective, this review summarizes recent progress in the assembly and chemical transformations of terminal alkynes on noble metal surfaces. It discusses strategies for structural modulation and reaction selectivity control, including direct incorporation of heteroatoms or functional groups into precursors, the selection of metal surfaces, the introduction of extrinsic components into molecular systems, and atomic-scale manipulations using scanning probes. Full article

This study employs molecular dynamics (MD) simulations to investigate the mechanical response and fracture behavior of penta-graphene, a novel two-dimensional carbon allotrope composed entirely of pentagonal rings with mixed sp²–sp³ hybridization and pronounced mechanical anisotropy. Atomistic simulations are carried out to evaluate the impact of structural defects on mechanical performance and to elucidate crack propagation mechanisms. The results reveal that void defects involving sp³-hybridized carbon atoms cause a more significant degradation in mechanical strength compared to those involving sp² atoms. During fracture, local atomic rearrangements and bond reconstructions lead to the formation of energetically favorable ring structures—such as hexagons and octagons—at the crack tip, promoting enhanced energy dissipation and fracture resistance. A central focus of this work is the evaluation of the critical stress intensity factor (SIF) under mixed-mode (I/II) loading conditions. The simulations demonstrate that the critical SIF is influenced by the loading phase angle, with pure mode I exhibiting a higher SIF than pure mode II. Notably, penta-graphene shows a critical SIF significantly higher than that of graphene, indicating exceptional fracture toughness that is rare among ultra-thin two-dimensional materials. This enhanced toughness is primarily attributed to penta-graphene’s capacity for substantial out-of-plane deformation prior to failure, which redistributes stress near the crack tip, delays crack initiation, and increases energy absorption. Additionally, the study examines crack growth paths as a function of loading phase angle, revealing that branching and kinking can occur even under pure mode I loading. Full article

Air purification is a key process aimed at removing harmful impurities and providing a safe and comfortable environment for human life and work. This study presents the results of an investigation into the composition, textural, and sorption properties of a multichannel carbon filtering material developed for air purification from biological (infectious) contaminants. The filtering block has a cylindrical shape and is manufactured by extrusion of a plastic composition based on carbonized rice husk with the addition of binding agents, followed by staged thermal treatment (calcination, activation, and demineralization). The filter’s effectiveness is based on the inactivation of pathogenic microorganisms as the air passes through the porous surface of the sorbent, which is modified with broad-spectrum antiseptic agents (active against bacteria, bacilli, fungi, and protozoa). X-ray diffraction analysis revealed the presence of amorphous carbon in a tubostratic structure, with a predominance of sp- and sp²-hybridized carbon atoms not incorporated into regular graphene lattices. IR spectroscopy demonstrated the presence of reactive functional groups characteristic of the developed porous structure of the material, which is capable of selective sorption of antiseptic molecules. SEM surface analysis revealed an amorphous texture with a loose structure and elements in the form of spherical semi-ring formations formed by overlapping carbon plates. An experimental setup was also developed using cylindrical multichannel carbon blocks with a diameter of 48 mm, a length of 120 mm, and 100–120 longitudinal channels with a cross-section of 1 mm². The obtained results confirm the potential of the proposed material for use in air purification and disinfection systems under conditions of elevated biological risk. Full article

Recent measurements of the band properties of AlN and GaN by fluorescence yield absorption and soft X-ray emission spectroscopies revealed that their valence band (VB) is composed of two separate subbands. The upper VB subband of GaN is composed of gallium sp and nitrogen p orbitals; the lower subband consists of metal d and nitrogen s orbitals. These findings were confirmed by extensive ab initio simulations. These results are not consistent with the standard tetrahedrally coordinated semiconductors, which are bonded by sp³-hybridized orbitals of metal and nonmetal atoms. The new analysis techniques and ab initio simulations create a new picture, allowing the calculation of overlap integrals to determine the bond order in these crystals. According to these results, bonding occurs between resonant p-states of nitrogen and sp³-hybridized metal orbitals in tetrahedral nitrides, allowing tetrahedral symmetry to be maintained. A similar resonant bonding mechanism is observed in hexagonal BN, where the p orbitals of nitrogen create three resonant states necessary for maintaining the planar symmetry of the lattice. In addition, nonresonant $\pi$-type bonds in BN are created by the overlap of $p_z$ orbitals of boron and nitrogen. BN bonding differs from that in graphene, where carbon states are fully sp²-hybridized. Additionally, $\pi$-type bonds in graphene have no ionic contributions, which leads to the formation of Dirac states with linear dispersion close to the K point, closing the band gap. Full article

Graphyne, a hypothetical carbon allotrope comprising sp and sp² hybridized carbon atoms, has garnered significant attention for its potential applications in next-generation technologies. Unlike graphene, graphyne’s distinctive acetylenic linkages endow it with a tunable electronic structure, directional charge transport, and superior mechanical flexibility. This review delves into the structural variety, theoretical underpinnings, and burgeoning experimental endeavors associated with various graphyne allotropes, including α-, β-, γ-, and 6,6,12-graphyne. It examines synthesis methods, structural and electronic characteristics, and the material’s prospective roles in diverse fields, such as nanoelectronics, transistors, hydrogen storage, and desalination. Additionally, it highlights the use of computational modeling techniques—density functional theory (DFT), GW approximation, and nonequilibrium Green’s function (NEGF)—to anticipate and validate properties without fully scalable experimental data. Despite substantial theoretical progress, the practical implementation of graphyne-based devices faces several challenges. By critically assessing current research and identifying strategic directions, this review underscores graphyne’s potential to revolutionize advanced materials science. Full article

This study addresses the challenge of the scalable, cost-effective synthesis of high-quality turbostratic graphene from low-cost carbon sources, including biomass waste such as sugarcane leaves, bagasse, corncobs, and palm bunches, using the Direct Current Long Pulse Joule Heating (DC-LPJH) technique. By optimizing the carbonization process and blending biomass-derived carbon with carbon black and turbostratic graphene, the gram-scale production of turbostratic graphene was achieved in just a few seconds. The synthesis process involved applying an 18 kJ electrical energy pulse for 1.5 s, resulting in temperatures of approximately 3000 K that facilitated the transformation of the carbon atoms into well-ordered turbostratic graphene. Structural and morphological characterization via Raman spectroscopy revealed low-intensity or absent D bands, with a high I_2D/I_G ratio (~0.8–1.2), indicating monolayer turbostratic graphene formation. X-ray photoelectron spectroscopy (XPS) identified sp²-hybridized carbon and oxygenated functional groups, while NEXAFS spectroscopy confirmed the presence of graphitic features and both sp² and sp³ bonding states. Energy consumption calculations for the DC-LPJH process demonstrated approximately 10 kJ per gram, demonstrating the potential for cost-effective production. This work presents an efficient approach for producing high-quality turbostratic graphene from low-cost carbon sources, with applications in enhancing the properties of composites, polymers, and building materials. Full article

Graphene, a one-atom-thick sp²-hybridized carbon sheet, has enormous potential for fabricating flexible transparent electronics due to its unique electronic and mechanical properties. However, the intrinsic lack of a band gap, the low reactivity, and the poor solubility of pristine graphene have largely hindered wide-ranging applications so far. One of the most attractive ways to resolve these issues is to modify the graphene surface through molecular physisorption or chemisorption. In this review, we summarize the recent progress in fabricating graphene-based molecular electronics through manipulating small functional molecules on the graphene surface towards chemical reactivity adjustment, molecular doping, and band gap opening via non-covalent and covalent interactions, and draw attention to challenges and opportunities. We also suggest future research directions for graphene-based molecular electronics. Full article

Among C₆₀’s diverse functionalities, its potential application in CO₂ sequestration has gained increasing interest. However, the processes involved are sensitive to the molecule’s electronic structure, aspects of which remain debated and require greater precision. To address this, we performed structural optimization of fullerene C₆₀ using the QM MP2/6–31G* method. The nonplanarity of the optimized icosahedron is characterized by two types of dihedral angles: 138° and 143°. The 120 dihedrals of 138° occur between two hexagons intersecting at C–C bonds of 1.42 Å, while the 60 dihedrals of 143° are observed between hexagons and pentagons at C–C bonds of 1.47 Å. NBO analysis reveals less pyramidal sp^1.78 hybridization for carbons at the 1.42 Å bonds and more pyramidal sp^2.13 hybridization for the 1.47 Å bonds. Electrostatic potential charges range from −0.04 a.u. to 0.04 a.u. on the carbon atoms. Second-order perturbation analysis indicates that delocalization interactions in the C–C bonds of 1.42 Å (143.70 kcal/mol) and 1.47 Å (34.98 kcal/mol) are 22% and 38% higher, respectively, than those in benzene. MP2/Def2SVP calculations yield a correlation energy of 13.49 kcal/mol per electron for C₆₀, slightly higher than the 11.68 kcal/mol for benzene. However, the results from HOMO-LUMO calculations should be interpreted with caution. This study may assist in the rational design of fullerene C₆₀ derivatives for CO₂ reduction systems. Full article