Van Der Waals Interactions Research Articles

Computational engineering of water-soluble human potassium ion channels through QTY transformation.

Transmembrane potassium ion channels are crucial for ion transport, metabolism, and signaling, and serve as promising targets for anti-cancer therapies. However, their hydrophobic transmembrane nature requires detergents, posing a major bottleneck for experimental handling. In this paper, we present a structural bioinformatics study of six experimentally determined and twelve modeled potassium channel structures, in which hydrophobic amino acids (L, I/V, and F) were systematically replaced with neutral hydrophilic ones (Q, T, and Y), making the proteins more water-soluble. QTY (computationally predicted) and native (experimental and repredicted) variants show remarkable structural similarity (RMSD: ~0.50 Å - ~2.14 Å) despite significant sequence differences. QTY variants, both rigid and refined with MD simulations, maintain comparable to native variants stability, solvent-accessible surface area (SASA), and ionic, aromatic, and van der Waals interactions but differ in the grand average of hydropathy (GRAVY), solubility, and hydrophobic contacts. Overall, our study presents a computational approach for designing hydrophilic potassium ion channels while maintaining the native global structure that could potentially simplify their practical use by eliminating the need for detergents.

Discovery of highly potent and ALK2/ALK1 selective kinase inhibitors using DNA-encoded chemistry technology

Activin receptor type 1 (ACVR1; ALK2) and activin receptor like type 1 (ACVRL1; ALK1) are transforming growth factor beta family receptors that integrate extracellular signals of bone morphogenic proteins (BMPs) and activins into Mothers Against Decapentaplegic homolog 1/5 (SMAD1/SMAD5) signaling complexes. Several activating mutations in ALK2 are implicated in fibrodysplasia ossificans progressiva (FOP), diffuse intrinsic pontine gliomas, and ependymomas. The ALK2 R206H mutation is also present in a subset of endometrial tumors, melanomas, non-small lung cancers, and colorectal cancers, and ALK2 expression is elevated in pancreatic cancer. Using DNA-encoded chemistry technology, we screened 3.94 billion unique compounds from our diverse DNA-encoded chemical libraries (DECLs) against the kinase domain of ALK2. Off-DNA synthesis of DECL hits and biochemical validation revealed nanomolar potent ALK2 inhibitors. Further structure-activity relationship studies yielded center for drug discovery (CDD)-2789, a potent [NanoBRET (NB) cell IC50: 0.54 μM] and metabolically stable analog with good pharmacological profile. Crystal structures of ALK2 bound with CDD-2281, CDD-2282, or CDD-2789 show that these inhibitors bind the active site through Van der Waals interactions and solvent-mediated hydrogen bonds. CDD-2789 exhibits high selectivity toward ALK2/ALK1 in KINOMEscan analysis and NB K192 assay. In cell-based studies, ALK2 inhibitors effectively attenuated activin A and BMP-induced Phosphorylated SMAD1/5 activation in fibroblasts from individuals with FOP in a dose-dependent manner. Thus, CDD-2789 is a valuable tool compound for further investigation of the biological functions of ALK2 and ALK1 and the therapeutic potential of specific inhibition of ALK2.

Enhancement of mannosylerythritol lipid-A on physicochemical stability, antioxidant activity, and bioavailability of bovine lactoferrin emulsion under different pH conditions.

This study systematically explored the enhancement of mannosylerythritol lipid-A (MEL-A) on physicochemical stability, antioxidant activity, and bioavailability of bovine lactoferrin (BLF) emulsion under different pH conditions by spectroscopic techniques, molecular simulation, and simulated in vitro digestion model. The bovine lactoferrin-MEL-A (BLF-MEL-A) emulsions were prepared and characterized with the Fourier infrared, of which results showed that high concentration MEL-A (1.00 mg/mL) changed the secondary structure of pH-induced BLF and rendered an increase in β-sheet and random coil fractions. Based on the results of fluorescence spectrum and isothermal titration calorimetry, hydrogen bonding, van der Waals forces, and electrostatic force were the interaction forces of BLF and MEL-A, which were similar to the simulated data of molecular docking and molecular dynamics. BLF-MEL-A emulsion also exerted considerable antioxidant activities and had great potential for functional food development. In addition, MEL-A could improve the stability of BLF emulsion in simulated in vitro digestion test, which promoted the bioavailability of BLF. Therefore, this study will facilitate to explore the interaction between BLF and MEL-A and expand the application of MEL-A as a food additive in food industry.

Nonlinear Analysis of the Multi-Layered Nanoplates

This text investigates the bending/buckling behavior of multi-layer asymmetric/symmetric annular and circular graphene plates through the application of the nonlocal strain gradient model. Additionally, the static analysis of multi-sector nanoplates is addressed. By considering the van der Waals interactions among the layers, the higher-order shear deformation theory (HSDT), and the nonlocal strain gradient theory, the equilibrium equations are formulated in terms of generalized displacements and rotations. The mathematical nonlinear equations are solved utilizing either the semi-analytical polynomial method (SAPM) and the differential quadrature method (DQM). Also, the available references are used to validate the results. Investigations are conducted to examine the effect of small-scale factors, the van der Waals interaction value among the layers, boundary conditions, and geometric factors.

The hydrogen atom perturbed by a 1-dimensional Simple Harmonic Oscillator (1d-SHO) potential

Abstract The hydrogen atom perturbed by a constant 1-dimensional weak quadratic potential λz2 is solved at first-order perturbation theory using the eigenstates of the total angular momentum operator - the coupled basis. Physical applications of this result could be found, for example, in the study of a quadratic Zeeman effect weaker than fine-structure effects, or in a perturbation caused by instantaneous generalised van der Waals interactions.

Quenching Rate Constants of Lewis Base-Boryl Radical by Substrates: a Laser Flash Photolysis Study.

The advanced strategy using Lewis base-boryl radicals (LBRs) has recently been proposed for the addition of alkyl substituents to the full-carbon quaternary center of an organic molecule. However, as the rate-determining step in the whole route, reaction rate constants of LBRs with substrates are extremely lacking. In this paper, 4-dimethylaminopyridine (DMAP)-BH2• was selected as a representative of LBRs, and its reactions with six monochloro-substituted substrates, including three methyl chlorobenzoates and three chlorinated acetanilides were studied in experiments and theoretical calculations. The bimolecular reaction rate constants, kq, were determined using laser flash photolysis approach. By comparing activation energies along the two addition pathways, we have clarified the rate-determining step as the attacking to carbonyl oxygen instead of chlorine atom. Furthermore, noncovalent interaction (NCI) analyses on these substrates indicate that weak interactions, such as hydrogen-bonding and van der Waals interactions, have significant influence on the reactivity of these substrates. Our study provides concrete clues to extend this synthetic strategy.

Increasing the Content of Edge-On Orientation to Improve the Hole Mobility of IDTBT Film by the van der Waals Interaction between the Side Chain and Alkane Additives.

The molecular orientation in the conjugated polymer film critically impacts the performance of organic electronic devices. As for organic field-effect transistors (OFETs), the edge-on orientation is beneficial for efficient interchain charge transport. However, for the near amorphous indacenodithiophene-co-benzothiadiazole (IDTBT) film, the face-on orientation was dominated in the drop cast thin film. Herein, we proposed a strategy to increase the edge-on orientation in IDTBT films by inserting n-hexadecane (16C) additives with a high boiling point between the side chains. Because the 16C additives had a similar structure to that of the side chain, the 16C additives were distributed around the side chain in the nucleation stage. Then, the backbone aggregated quickly with the nuclei formation speed (k) nearly twice as high as that without the 16C additives. In the growth stage, some face-on nuclei turned to edge-on nuclei due to the van der Waals interactions between the side chain and 16C additives. This was verified by the results of in situ GIWAXS, where the intensity of (010) decreased and the intensity of (100) increased in the out-of-plane direction. The edge-on orientation content of the film with 16C additives reached 57%, higher than that of the neat film (33%). Moreover, compared to the neat IDTBT film, the lamellar packing distance of the film with 16C additives increased the lamellar packing distance from 16.97 to 23.26 Å and the π-π stacking distance decreased from 4.36 to 4.19 Å. The hole mobility of the film with 16C additives (3.24 ± 0.19 cm2 V-1 s-1) was higher than that of the neat film (0.94 ± 0.07 cm2 V-1 s-1).

Defect Self-Elimination in Nanocube Superlattices Through the Interplay of Brownian, van der Waals, and Ligand-Based Forces and Torques.

Understanding defect healing is necessary to control the electronic and optoelectronic performance of devices based on nanoparticle (NP) superlattices. However, a key challenge remains to understand how NP interactions and the resulting dynamics are coupled to defect self-elimination during assembly processes. Additional degrees of freedom that account for the anisotropic nature of NPs associated with rotational dynamics and torques further complicate the challenge. Here, we investigate nanocube (NC) superlattices by employing liquid-phase transmission electron microscopy, continuum theory, and molecular dynamics simulations. Our detailed analyses reveal that interparticle forces and torques due to ligand interactions dominate those from Brownian motions and van der Waals interactions. More importantly, NC translations and rotations induced by unbalanced forces and torques are transmitted to neighboring NCs, prompting "chain interactions" in a two-dimensional (2D) network and expediting self-elimination. The mechanistic understanding will further enable the design and fabrication of defect-free superlattices as well as those with tailored defects via assembly of anisotropic particles.

Spectroscopic and Molecular Docking Studies on the Influence of Inulin on the Interaction of Sophoricoside with Whey Protein Concentrate

The influence of inulin on the interaction of sophoricoside (Sop) with whey protein concentrate (WPC) was investigated using various spectroscopic methods, including fluorescence spectroscopy (intrinsic fluorescence, synchronous fluorescence, and three-dimensional fluorescence), ultraviolet-visible (UV–Vis) spectroscopy, Fourier transform infrared (FTIR) spectroscopy, and molecular docking. Sop was found to quench the intrinsic fluorescence of WPC by a static mechanism, both with and without the addition of inulin, and to enhance the antioxidant capacity of the protein. The addition of inulin slightly increased the binding distance between WPC and Sop, while reducing the number of binding sites from two to one. Non-covalent interactions, predominantly van der Waals forces and hydrogen bonding, were maintained between Sop and the protein. Synchronous fluorescence spectroscopy revealed that Sop prevents the exposure of hydrophobic groups on tryptophan residues, leading to increased surface hydrophilicity of the WPC complex. This aligns with the decreased protein surface hydrophobicity measured by 8-Anilino-1-naphthalenesulfonic acid (ANS) binding assays. With inulin, the overall hydrophobicity of the protein was lower than in the system without inulin, suggesting that both inulin and Sop improve the solubility of WPC. Three-dimensional fluorescence spectral analysis showed a reduction in fluorescence intensity and a red shift in the presence of both Sop and inulin. FTIR spectroscopy indicated a slight increase in the secondary structure ordering of WPC following the addition of both Sop and inulin, suggesting structural stabilization under heating conditions. Molecular docking highlighted the potential for hydrogen bond formation between Sop and WPC.

Lead‐Sulfide‐Based Hybrid Inorganic‐Organic Superlattice Particles for Prominent Nonlinear Optical Absorption

AbstractSimultaneously optimizing nonlinear absorption coefficient and modulation depth is a considerable challenge for nonlinear optical materials. Here we present an effective solution through constructing PbS2‐based inorganic‐organic superlattice. PbS2/Cn superlattice particles are synthesized, where n (4, 6, and 8) denotes the number of carbon atoms in the organic component. First‐principles simulations indicate the formation of covalent bonds and van der Waals interaction between PbS2 unit and interlayer organic molecules. All samples exhibit strong nonlinear absorption under femtosecond laser excitation with a wavelength range between 515 nm and 900 nm, and the nonlinear absorption coefficient increases with interlayer distance. The optimized sample, PbS2/C8, demonstrates outstanding nonlinear absorption and substantial modulation depth under 800 nm (the third‐order nonlinear absorption coefficient βeff, 10449 ± 609 cm GW−1; modulation depth, 39.1%) and 900 nm (the fifth‐order nonlinear absorption coefficient γeff, 6465 ± 68 cm3 GW−2; modulation depth, 88.1%), which exhibits saturable absorption under 515 nm (βeff, ‐4932 ± 818 cm GW−1; modulation depth, 48.1%). It exhibits a small optical limiting threshold of 1.23 mJ cm−2. These performances surpass those of typical single‐/few‐layer metal chalcogenides. Structural and spectral analyses elucidate that the remarkable optical nonlinearity can be attributed to quantum confinement in the inorganic layer and the dielectric enhancement of the superlattice.

A combinational threat of micro- and nano-plastics (MNPs) as potential emerging vectors for per- and polyfluoroalkyl substances (PFAS) to human health.

Micro- and nano-plastics (MNPs) and per- and polyfluoroalkyl substances (PFAS) are prevalent in ecosystems due to their exceptional properties and widespread use, profoundly affecting both human health and ecosystem. Upon entering the environment, MNPs and PFAS undergo various transformations, such as weathering, transport, and accumulation, potentially altering their characteristics and structural dynamics. Their interactions, governed by factors like hydrogen bonding, hydrophobic interactions, Van der Waals forces, electrostatic attractions, and environmental conditions, can amplify or mitigate their toxicity toward human health within ecological conditions. Several studies demonstrate the in vivo effects of PFAS and MNPs, encompassing growth and reproductive impairments, oxidative stress, neurotoxicity, apoptosis, DNA damage, genotoxicity, immunological responses, behavioral changes, modifications in gut microbiota, and histopathological alterations. Moreover, in vitro investigations highlight impacts on cellular uptake, affecting survival, proliferation, membrane integrity, reactive oxygen species (ROS) generation, and antioxidant responses. This review combines knowledge on the co-existence and adsorption of PFAS and MNPs in the environment, defining their combinedin vivoandin vitroimpacts. It provides evidence of potential human health implications. While significant research originates from China, Europe, and the USA, studies from other regions are limited. Only freshwater and marine organisms and their impacts are extensively studied in comparison to terrestrial organisms and humans. Nonetheless, detailed investigations are lacking regarding their fate, combined environmental exposure, mode of action, and implications in human health studies. Ongoing research is imperative to comprehensively understand environmental exposures and interaction mechanisms, addressing the need to elucidate these aspects thoroughly.

Study of Azobenzene-modified Black Phosphorus for Potential Tumor Therapy.

Exploring the interaction between black phosphorus (BP)-based hybrid systems and target proteins is of great significance for understanding the biological effects of 2D nanomaterials at the molecular level. Density functional theory (DFT) calculations revealed that different terminal groups of the azobenzene (AB) motif in BP@AB hybrids can affect the extent of interfacial charge transfer between the BP sheet and AB-derivatives, which determines the electrostatic interaction with proteins and hence biofunctions of BP@AB hybrids. With the advantage of AB modification, BP@AB hybrids displayed antitumor effects and induced production of cellular reactive oxygen species and apoptosis in cancer cells. Through the proteomics profiling, cellular ribosome and lipid metabolic processes were screened out as the target pathways of the BP@AB-NH2 in HeLa cells, while the BP@AB-S-S-AB system mainly targets the ERBB and PPAR signaling pathways. Molecular docking simulations revealed that due to the positive charge, ribosomal pathway proteins enriched in negatively charged amino acids such as lysine and arginine are preferentially adsorbed and bound by BP@AB-NH2 hybrids. Whereas for BP@AB-S-S-AB, receptors containing narrow and long pocket domains are more likely to bind with BP@AB-S-S-AB by van der Waals forces for the rod-like hybrids. Different biomolecule targeting and action modes of BP@AB hybrids have been rationalized by different electrostatic environments and matching of geometric configurations, shedding insight for designing efficient and targeted modification of a 2D nanomaterial-based strategy for cancer therapy.

The influence mechanism of mechanical modification on fly ash carbonation to solidify heavy metals

Dry and wet milling, were selected to carry out modification experiments. The influence of mechanical modification pretreatment on fly ash carbonation to solidify heavy metals was explored, and its influence mechanism was revealed. Mechanical modification can improve the physical properties, and the continuous application of mechanical energy can activate the active sites which strengthen fly ash carbonation. The carbonation efficiency was obtained by 500–800 °C thermogravimetric analysis before and after carbonation. The average carbonation efficiency improved by dry milling is 2.28 %, and that improved by wet milling is 8.11 %. Carbonation has a good curing effect on Cr, Cd, Pb and As, especially when the CO2 is raised to supercritical. At 8 MPa pressure, the leaching concentrations of Cr, Cd, Pb and As decrease by 34.94 %, 7.00 %, 15.28 % and 35.85 %. The stabilization effect of fly ash carbonation on heavy metals is significantly improved after mechanical modification pretreatment. Comparison experiments on characterization of fly ash before and after mechanical modification shows that ball milling significantly increases the specific surface area. The crushing effect of wet milling is better, because the presence of water weakens the agglomeration of fine particles caused by van der Waal force. Mechanical modification can effectively improve the pore structure of fly ash and activate active sites which promote carbonation to form a larger physical wrapping area and strengthen stable carbonate formation. so mechanical modification effectively improves the solidification of heavy metals by carbonation.

Adsorption performance of g-C3N4/graphene, and MIL-101(Fe)/graphene for the removal of pharmaceutical contaminants: a molecular dynamics simulation study

The rising presence of drug-related contaminants in water sources is a major environmental and public health concern. Several studies have addressed the hazardous influence of these pollutants on the lives of over 400 million people worldwide. In this study, we used molecular dynamics simulations to evaluate the efficacy of two promising composite materials for the removal of pharmaceutical contaminants by using the adsorption technique. Graphitic carbon nitride/graphene (g-C3N4/graphene) and metal-organic framework (MIL-101(Fe))/graphene have been simulated for the first time for the removal of three of the most common pollutants (acetaminophen (AC), caffeine (CAF), and sulfamethoxazole (SMZ)). The nanocomposite structure has been created and optimized using the geometry optimization task in the DFTB Modules in the Amsterdam Modeling Suite. We summarized the condition of the essential parameters (Temperature, pressure, and density) of the simulation box during the MD-simulation to ensure the accuracy of our MD-simulation results. The adsorption process, van der Waals interactions, and the adsorption capacity have been calculated by using the Reactive Forcefield (ReaxFF) software. We found that the combination of MIL-101(Fe)/graphene had a higher adsorption capacity for the removal of pharmaceutical contaminants than g-C3N4/graphene. At 40 Picosecond (Ps), 80 molecules of each pharmaceutical contaminants (AC, CAF and SMZ) have been adsorbed by MIL-101(Fe)/graphene with higher exothermic energy equated to (−1174, −1630, and − 2347) MJ/mol respectively. While for g-C3N4/graphene at 40 Ps, 70 molecules of each pharmaceutical contaminants have been adsorbed with exothermic energy equated to (−924, −966, and − 1268) MJ/mol respectively. Also, our results showed that the combination of g-C₃N₄/graphene and MIL-101(Fe)/graphene both have remarkable properties that make them effective at resisting surface clogging. Finally, the results showed that the adsorption kinetics followed a pseudo-first order model, while the adsorption isotherms for AC, CAF and SMZ adhered to Freundlich model.

Building Asymmetric Zn−N3 Bridge between 2D Photocatalyst and Co‐catalyst for Directed Charge Transfer toward Efficient H2O2 Synthesis

AbstractTwo‐dimensional (2D) polymeric semiconductors are a class of promising photocatalysts; however, it remains challenging to facilitate their interlayer charge transfer for suppressed in‐plane charge recombination and thus improved quantum efficiency. Although some strategies, such as π–π stacking and van der Waals interaction, have been developed so far, directed interlayer charge transfer still cannot be achieved. Herein, we report a strategy of forming asymmetric Zn−N3 units that can bridge nitrogen (N)‐doped carbon layers with polymeric carbon nitride nanosheets (C3N4−Zn−N(C)) to address this challenge. The symmetry‐breaking Zn−N3 moiety, which has an asymmetric local charge distribution, enables directed interfacial charge transfer between the C3N4 photocatalyst and the N‐doped carbon co‐catalyst. As evidenced by femtosecond transient absorption spectroscopy, charge separation can be significantly enhanced by the interfacial asymmetric Zn−N3 bonding bridges. As a result, the designed C3N4−Zn−N(C) catalyst exhibits dramatically enhanced H2O2 photosynthesis activity, outperforming most of the reported C3N4‐based catalysts. This work highlights the importance of tailoring interfacial chemical bonding channels in polymeric photocatalysts at the molecular level to achieve effective spatial charge separation.

Combining graph deep learning and London dispersion interatomic potentials: A case study on pnictogen chalcohalides.

Machine-learning interatomic potential models based on graph neural network architectures have the potential to make atomistic materials modeling widely accessible due to their computational efficiency, scalability, and broad applicability. The training datasets for many such models are derived from density-functional theory calculations, typically using a semilocal exchange-correlation functional. As a result, long-range interactions such as London dispersion are often missing in these models. We investigate whether this missing component can be addressed by combining a graph deep learning potential with semiempirical dispersion models. We assess this combination by deriving the equations of state for layered pnictogen chalcohalides BiTeBr and BiTeI and performing crystal structure optimizations for a broader set of V-VI-VII compounds with various stoichiometries, many of which possess van der Waals gaps. We characterize the optimized crystal structures by calculating their x-ray diffraction patterns and radial distribution function histograms, which are also used to compute Earth mover's distances to quantify the dissimilarity between the optimized and corresponding experimental structures. We find that dispersion-corrected graph deep learning potentials generally (though not universally) provide a more realistic description of these compounds due to the inclusion of van der Waals attractions. In particular, their use results in systematic improvements in predicting not only the van der Waals gap but also the layer thickness in layered V-VI-VII compounds. Our results demonstrate that the combined potentials studied here, derived from a straightforward approach that neither requires fine-tuning the training nor refitting the potential parameters, can significantly improve the description of layered polar crystals.

Experimental and advanced equilibrium studies on the enhanced adsorption of phosphate, cadmium, and safranin dye pollutants using methoxy exfoliated glauconite

Natural glauconite, as a mixed-layered clay mineral, was subjected to exfoliation processes, producing silicate monolayers or individual sheets that were further modified with methanol into methoxy exfoliated glauconite (Mth/EXG). The structure was assessed as an enhanced adsorbent for three types of common water contaminants, including phosphate (PO43-), safranin-O dye (SFR), and cadmium metal ions (Cd2+). The Mth/EXG structure achieved promising adsorption capacities at the saturation points equal to 269.9 mg/g for PO43-, 312 mg/g for SFR, and 234.5 mg/g for Cd2+ which are significantly better than the reported values for several studied adsorbents of higher costs and complex production procedures. The adsorption processes and the predicted regulated mechanisms in terms of the adsorbate/adsorbent interface were illustrated based on the steric and energetic findings that correspond to the applied monolayer equilibrium model of one energy site. The structure displays active site densities of 82.5 mg/g (PO43-), 136.3 mg/g (SFR), and 83.4 mg/g (Cd2+), which illustrate the high uptake performance of SFR. Also, the steric parameters reflected the suitability of each existing site to be filled with 4 ions of PO43-, SFR, and Cd2+. The adsorption energy (less than 40 kJ/mol) in conjunction with free adsorption energy from D-R model (8–16 kJ/mol) and steric parameters validate the dominant impact of the multi-ionic physical mechanisms (hydrogen bonding and van der Waals forces), in addition to the assistant impact of some weak chemical processes that might be assigned to the formed inner-sphere complex. Also, these reactions all occurred spontaneously with exothermic behaviors according to the thermodynamic functions. Additionally, the structure exhibit significant affinity for the studied pollutants even in the existing of completive chemical including anions, cations and organic molecules.

Surface dynamics of small fast-rotating asteroids: Analysis of possible regolith on asteroid 2016 HO3

The Chinese Tianwen-2 mission is planned to explore and sample the near-Earth asteroid 2016 HO3, also named 469219 Kamo'oalewa. This paper intends to answer the question of whether 2016 HO3 has any regolith. A 3D model of an irregular shape was reconstructed from light curve data of 2016 HO3, with simulated impact craters embedded on its surface. We used numerical simulations to calculate the acceleration from gravity, fast rotation, and the van der Waals cohesive force. We found that the poles have a higher chance of hosting regolith, and the regolith may also rest on the walls of craters that face toward the rotation axis, making them potential sample collection sites. On the surface of 2016 HO3, the van der Waals force is strong enough to hold particles smaller than several centimeters against centrifugal force. Furthermore, we compare a pair of transient processes: thermal fatigue, which generates small particles, and micro-impacts, which remove the surface mass. Thermal fatigue is at least comparable to, and perhaps more efficient than, micro-impacts for 2016 HO3. Therefore, it is highly possible that regolith exists on the surface of 2016 HO3.

Standing 1D Chains Enable Efficient Wide-Bandgap Selenium Solar Cells.

The recent surge in tandem solar cells and indoor photovoltaics has renewed interest in selenium (Se), the world's first photovoltaic material, due to its intrinsic wide bandgap of ≈1.9eV, high stability, and non-toxicity in small quantities when applied in photovoltaics. However, with a 1D chained crystal structure, Se tends to grow crystalline films with a lying orientation-chains parallel to substrates arising from the low surface energy; this results in poor carrier transport across chains held together by weak van der Waals forces. Here a substrate-heating strategy that facilitates the interfacial bonding between Se and substrate is introduced, enabling the growth of Se films with a standing orientation-chains perpendicular to substrates. This achieves efficient carrier transport along covalently bonded chains. The resulting Se films thereby exhibit a fourfold increase in carrier mobility compared to lying-oriented Se films. Consequently, Se solar cells are achieved with the highest power conversion efficiency of 8.1% under AM1.5G 1-sun illumination. The unencapsulated devices exhibit negligible efficiency loss after 1000 h of storage under ambient conditions.

Effects of Intercalation on ML-Ti3C2Tz MXene Properties and Friction Performance.

Intercalation in two-dimensional (2D) materials can modify their physical, chemical, and electronic properties. This modification enables the tailoring of 2D material characteristics, enhancing their performance and expanding their applications in various fields. The friction performance of 2D materials such as MoS2 and graphite has a strong dependence on their interlayer spacing, and they exhibit an increase in d-spacing associated with a reduction in friction performance. The ability to control the interlayer spacing of Ti3C2Tz MXene has proven beneficial for energy storage applications such as batteries and supercapacitors, but no one has utilized this control of interlayer spacing for lubrication. In this study, we demonstrate that interlayer spacing of multilayer (ML) Ti3C2Tz MXene can be controlled through chemical intercalation and its direct effects on the electrical conductivity and friction performance. We observed a notable decrease in electrical conductivity in vacuum-filtered ML-Ti3C2Tz MXene films, which was attributed to an increased internal resistance resulting from the expansion of the interlayer gap. We also found a significant reduction in the coefficient of friction for ML-Ti3C2Tz MXene with an increased d-spacing. This reduction is attributed to a weakened attraction of individual ML-Ti3C2Tz MXene layers (intercalated). Under a tangential force, it becomes easier to slide within the larger interlayer gap with weakened van der Waals forces. This work provides insights into the tunability of MXene properties through interlayer spacing, offering potential applications requiring materials with specific electrical and friction characteristics.