Van Der Waals Type Research Articles

Assessment of the nanodelivery capacity of antineoplastic jacaranone by B12N12 nanocages: A DFT study

Cancer is a malignant disease characterized by uncontrolled multiplication of cancer cells in certain organs. As an alternative therapy, Jacaranone could be used as an anticancer. The use of B12N12 nanocages for hosting and transporting Jacaranone is an appealing strategy. In this context, a theoretical study was conducted to evaluate the interactions between Jacaranone and B12N12. Different positions were evaluated and four possible complexes were found to be stable. The structural analysis revealed small interaction distances for the boron–oxygen interaction, 1.54 and 1.58 Å for complexes 3 and 4, respectively. The energies calculated for the complexes showed that all complexes can occur (Eads < 0), they are exothermic and the complexes 3 and 4 are spontaneous. The quantum theory of atoms in molecules (QTAIM) characterized the B‧‧‧O interactions as partially covalent, and others are electrostatic. Just like QTAIM, the interaction region indicator (IRI) analysis indicates a relatively high concentration of electron density between the oxygen of the Jacaranone and the boron of the nanocage. Non-covalent-interaction and reduced-density gradient plots showed that weak interactions were van der Waals type.

Improved data analysis for molecular dynamics in liquid CCl4

Previously reported inelastic x-ray scattering spectra of a typical van der Waals molecular liquid CCl4 were reanalyzed using a generalized Langevin formalism with a memory function including a thermal and two viscoelastic relaxation processes and simple sparse modeling. The obtained excitations of longitudinal acoustic phonons show a largely positive deviation from the hydrodynamic value by about 57%, much larger than about 37% by the previously reported damped harmonic oscillator result. Such large values of fast sounds in molecular liquids larger than 15-20% of typical liquid metals are interpreted as extra energy losses for terahertz phonons by molecules' vibrational and rotational motions. The rates of the fast and slow viscoelastic relaxations in the memory function at low Q indicate large values, about 0.5 and 2 ps, which correspond to the vibrational and rotational motions of CCl4 molecules, respectively. These values are larger than those of the typical polar molecular liquid acetone, which may reflect the heavier atomic mass of CCl4. The Q dependences of the viscoelastic relaxation rates are discussed in terms of the lifetime and propagating length of the terahertz phonon oscillations. The microscopic kinematic longitudinal viscosity was obtained from the viscoelastic relaxation magnitudes and times, rapidly decreasing with Q from a macroscopic value at Q→0.

On the nanoscale interface, electronic structure, and optical properties of nanocarbon-reinforced calcium silicate hydrates

This study presents results from quantum chemical simulations of the synergetic interaction, electronic structure, and optical properties of calcium-silicate hydrates (C-S-H) reinforced by graphene-nanoribbons and single-walled carbon nanotubes (SWCNT). The calculations show that C-S-H/graphene-nanoribbon and C-S-H/SWCNT composites are stabilized by electrostatic interaction due to the charge transfer from Ca ions at the interface of C-S-H to the nearby C atoms of the graphene-nanoribbon and SWCNT. Removing Ca ions at the interface drastically decreases the strength of interaction into a weak van der Waals type. The Bader charge transfer analysis and electron distribution topology further confirm these results. Generally, the electronic states of the graphene-nanoribbon and SWCNT are shifted to lower energy in the complex. The electronic structure of graphene-nanoribbon and SWCNT is susceptible to the Ca ions-rich C-S-H environment. The composites’ overall absorption spectra can be considered superimposed of the isolated nanocarbon and C-S-H except in the lower energy region due to charge transfer and realignment of energy states. The results presented here reveal the bonding mechanism of the C-S-H with nanocarbon at the fundamental level. This work serves as a reference for the nanoengineering cement-based material with nanocarbon for the next-generation smart infrastructure.

Triel tris(aminoaryl)aluminum, gallium, and indium complexes and their homocoupling reactions mediated by NiBr2

Here, we present the synthesis, spectroscopic characterization, structural analysis, and studies on the bonding situation of group 13 tris(o-aminoaryl) complexes, [M(C6H4(o-NMe2))3] (1–3) and [M(C10H6(o-NMe2))3] (4–6) where M = Al, Ga, In. X-ray and DFT structural parameters, in conjunction with the inspection of the molecular electrostatic potential (MEP) of related triaryl, MAr3, models where Ar = C6H4, C10H6, suggest for 1–6 the presence of two partially polar covalent intramolecular M–N triel bonds. Interestingly, indium complexes 3 and 6 bind a third nitrogen atom with a Van der Waals type interaction. Stoichiometrical reactions of 1–3 with NiBr2 at 25 °C afforded the homocoupling product bi-o-dimethylaminophenyl (7) in up to 73 % isolated yield with 1 and 3 as the nucleophile. While 4–6 performed poorly under the same reaction conditions or at 100 °C providing either traces or at most 13 % of bi-o-dimethylaminonaphtyl (8) with 4 according to GC–MS. Hypothetical DFT bimetallic species [BrNi(μ-Br)M{C6H4(o-NMe2)}3] and [Ni(Br)2M{C10H6(o-NMe2}3] where M = Al (9, 12), Ga (10, 13), In (11, 14) are proposed reaction intermediates implied in the transmetalation/reductive elimination process that affords diaromatic amines 7 and 8.

1D Sb2S3 with Strong Mie Resonance Toward Highly‐Sensitive Polarization‐Discriminating Photodetection and Its Application in High‐Temperature‐Proof Imaging and Dual‐Channel Communications

AbstractHigh‐speed and sensitive UV–Vis photodetectors have been constructed based on a typical 1D van der Waals material, antimony sulfide (Sb2S3). Impressively, the Sb2S3 nanowire photodetector demonstrates pronounced photosensitivity exhibiting a remarkable on/off ratio of ≈2800 under a power density of 318 mW cm−2. In addition, a high responsivity, an outstanding detectivity, and a short response/recovery time of 270 A W−1, 4.37 × 1013 Jones, and 10/12 ms are achieved. The competitive photosensitivity is associated with the intrinsic Mie resonance of the Sb2S3 nanowire, which is conducive to enhancing the coupling of the Sb2S3 photosensitive channel with incident light. By virtue of the unique 1D structural nature in both intrinsic and extrinsic perspectives, the Sb2S3 nanowire photodetectors manifest distinct polarization‐discriminating photoresponse with the optimal dichroic ratio reaching ≈7.2. Moreover, the Sb2S3 nanowire photodetectors demonstrate stable photoresponse from room temperature to 160 °C, and these nanodevices are durable against long‐term high‐temperature heating treatment at up to 300 °C. Taking advantage of the excellent thermal robustness, high‐temperature‐proof optoelectronic imaging and dual‐channel optical communication applications are demonstrated based on low‐dimensional van der Waals materials. On the whole, this study provides a new option for an advanced multifunctional optoelectronic system in extreme working environments.

Combined density functional theory and molecular dynamics analyses on Lithium/Sodium ion interaction and diffusion in gel polymer electrolytes with poly-vinylidene fluoride scaffold, propylene carbonate/Ionic Liquid solvent, and perchlorate salt

Choice of a proper electrolyte is very crucial to enhance the overall performance of a metal-ion battery. In this work, dispersion corrected density functional theory and classical molecular dynamics simulations are carried out to explore the metal ion (Li+ and Na+) interaction and diffusion through polyvinylidene fluoride (PVDF)-based gel polymer electrolytes. Four types of polymer/solvent/salt electrolyte systems are investigated considering PVDF scaffold for each case, and conventionally used propylene carbonate and rarely used, albeit cheaper, ionic liquid [BMIM][ClO4] as solvent, along with metal perchlorate salts LiClO4 and NaClO4. Inter-unit interactions within the electrolyte clusters, electrolyte uptake, and electrochemical stability of the electrolytes are explained by gas-phase DFT analyses, considering the polymer/solvent/salt components in 1:1:1 molecular ratio. Diffusion of the ions and ionic conductivity of the electrolytes are explored by MD simulation referring to two different size and time scales. From the DFT-based non-bonding interaction analyses, metal ions are found to exhibit strong non-covalent interactions with the adjacent O and F atoms, where the O atoms are parts of PC and [ClO4]- ions, and F atoms are from the PVDF chains. [BMIM]+, [ClO4]-, and PVDF are found to interact through weak van der Waals type hydrogen bonds. Both DFT and MD calculations suggest that, Li+ and Na+ ions are primarily coordinated with [ClO4]- ions. Dynamics studies confirm that for PVDF/IL/salt, total ionic conductivity is predominated by [BMIM]+ and [ClO4]-, exhibiting lower metal ion diffusivity as compared to PC-containing electrolytes. For both Li- and Na-ion systems, owing to the availability of higher number of charge carriers, electrolytes containing ILs show higher ionic conductivity compared to those containing PC as the solvent.

Thermodynamics, Ruppeiner geometry, and topology of Born-Infeld black hole in asymptotic flat spacetime

In the extended phase space, Born-Infeld anti-de Sitter black holes exhibit diverse phase transitions including the van der Waals type and reentrant phase transitions. In this paper, we aim to investigate the potential thermodynamical features for Born-Infeld black holes when the cosmological constant vanishes. Quite differently, although there present the swallow tail behavior of the free energy and temperature-entropy criticality, no phase transition will occur when we consider the thermodynamical stability. Further, based on these findings, the phase structures are explicitly shown with the stable, unstable black hole, and non-black hole regions. After excluding the non-black hole region, we observe that the scalar curvature of the Ruppeiner geometry is always positive, indicating a dominant repulsive interaction for both the stable and unstable black holes. Particularly, we also establish the topology for the thermodynamical critical point. By calculating the topological number, we confirm that this critical point of the Born-Infeld black holes is a conventional one. Although it is not an indicator of the first small-large black hole phase transition, it does signify the emergence of stable intermediate black holes. All these results uncover the thermodynamical features of the Born-Infeld black holes in the absence of the cosmological constant.

Existence and stability of traveling waves for semi-relativistic Schrödinger equations with van der Waals-type potentials

In this paper, we prove the existence and stability of traveling waves for semi-relativistic Schrödinger equations with van der Waals-type potentials. Using the concentration-compactness principle, we study the corresponding constraint minimization problem of equations and obtain the existence of traveling waves with subcritical arbitrarily small mass. Moreover, we show that the set of boosted ground states is a stable set. Our results contribute to the study of traveling wave solutions and the dynamics of semi-relativistic Schrödinger equations with van der Waals-type potentials.

Assessing Effects of van der Waals Corrections on Elasticity of Mg3Bi2-xSbx in DFT Calculations.

As a promising room-temperature thermoelectric material, the elastic properties of Mg3Bi2-xSbx (0 ≤ x ≤ 2), in which the role of van der Waals interactions is still elusive, were herein investigated. We assessed the effects of two typical van der Waals corrections on the elasticity of Mg3Bi2-xSbx nanocomposites using first-principles calculations within the frame of density functional theory. The two van der Waals correction methods, PBE-D3 and vdW-DFq, were examined and compared to PBE functionals without van der Waals correction. Interestingly, our findings reveal that the lattice constant of the system shrinks by approximately 1% when the PBE-D3 interaction is included. This leads to significant changes in certain mechanical properties. We conducted a comprehensive assessment of the elastic performance of Mg3Bi2-xSbx, including Young's modulus, Poisson's ratio, bulk modulus, etc., for different concentration of Sb in a 40-atom simulation box. The presence or absence of van der Waals corrections does not change the trend of elasticity with respect to the concentration of Sb; instead, it affects the absolute values. Our investigation not only clarifies the influence of van der Waals correction methods on the elasticity of Mg3Bi2-xSbx, but could also help inform the material design of room-temperature thermoelectric devices, as well as the development of vdW corrections in DFT calculations.

Hydrocarbons (C8–C12) separation in porous metallocavitand M-PPX (M = Cu, Ag, Au): From computational insight

High throughput computational approach has been employed to investigate the adsorption and separation of C8–C12 hydrocarbons (HCs) on a tube-shaped metallocavitand, pillarplex (PPX). The Cu (I), Ag (I), and Au (I) seamed PPX and their HC complexes has been examined using density functional theory (DFT), proclaiming Cu-PPX has a higher binding affinity with the HCs whereas Ag-PPX is lower. The thermodynamic properties reveal the host–guest complex is stable at ambient condition. Noncovalent interaction (NCI) analysis shows the interaction of guests within the cavity of PPX is mainly attributed by Van der Waals type. The energy decomposition analysis (EDA) enunciates the percentage contribution of dispersion interaction (ΔEdisp) is 59–62%, the electrostatic (ΔEelct) and orbital (ΔEorb) terms have a moderate contribution towards the total binding energy. The Grand canonical Monte Carlo (GCMC) simulation manifests the Cu-PPX and Au-PPX are the ideal hosts with the optimum capacity to store HCs at ambient conditions. The octane uptake is 18.01, 17.50, and 25.31 cm3STP/g in Cu, Ag and Au-PPX and the uptake reduces upon increasing the HC chain length. The isosteric heat of adsorption (Qst) is corroborated with the computed DFT data at ambient setup. The ideal adsorption solution theory (IAST) claims the C8 selectivity in Cu, Ag and Au-PPX is optimum at 298 K and the increasing temperature from 298 K to 323 K, the selectivity of the C9 and C12 in Cu-PPX and Au-PPX, respectively is remarkable after the complete separation of C8. Hence Cu-PPX and Au-PPX is the potential candidate for industrial use to separate the heavy HCs.

Spectroscopic study and molecular simulation: Bovine serum albumin binding with anticancer Pt complex of amyl dithiocarbamate ligand

Until now, many methods have been proposed to treat cancer, such as radiation therapy and drug therapy, but none of them have caused a complete cure for cancer. Heavy metal complexes such as cisplatin are among the compounds used as drugs in chemotherapy against cancer cells. These compounds cause cell death and have anti-cancer properties, but they have side effects. The biochemical mechanism of cisplatin is related to its interaction with DNA through covalent binding. To reduce the toxicity of metallodrugs, new complexes can be designed containing S, S- bidentate ligands such as diethyldithiocarbamate. Moreover, anti-cancer compounds probably interact with proteins, such as HSA, before passing the cancerous cell membrane and DNA as a target. So, the function of proteins and their stabilities are expected to change. In this research, the mode of binding of [Pt (bpy) (amyl.dtc)]NO3 complex with BSA was evaluated by various thermodynamic methods. Negative binding enthalpy and entropy changes amounts show that the connection between the Platinum compound and BSA occurs via the van Der Waals type of hydrogen bond. The negative Gibbs free energy change was obtained through isothermal titration, which showed interaction proceeds spontaneously. Moreover, the emission titration data showed that protein fluorescence quenching by platinum agent titration is static. Binding, quenching constants, and binding site number were obtained by the Stern-Volmer equation, and only one binding site was determined for this interaction. A Scatchard plot with a positive slope shows the Pt agent-BSA formation is proceeding positively cooperative. The kinetic study displayed that the absorption monitoring followed the second-order model. Finally, molecular docking simulation showed that the position of the Pt agent on protein is placed I under region II.

Binding of Mammea A/AA (MA) to calf thymus DNA revealed by the ratiometric absorbance of MA in the UV-visible range molecular dynamic simulations and TD-DFT calculations

The in vitro anti-proliferative activity of MA ( 5,7-dihydroxy-8-(3-methylbut-2-enyl)-6-(3-methyl-1-oxobutyl)-4-phenyl[1]2H-[1]benzopyran-2-one)on a variety of cancer cells was previously demonstrated. This work strives to understand the mechanisms by which MA exerts this biological activity. Thereafter, the binding of MA to calf thymus DNA was studied by monitoring the change in the UV-visible absorbance of MA. It was found that, the response of MA to binding with calf thymus DNA is characterised by an increase in the AS/AL ratio of the absorbance of the longest wavelength absorption band to the shortest one, and the appearance of a new band at about 377 nm assigned to S0→S1 transition, which is red shifted as compared to free MA. From the bands ratio, the binding constant is found to be 4.3x105 M−1, indicating strong binding. The deduced binding free energy, enthalpy and entropy are −7.7 kcal/mol, −10.89 ± 0.28 kcal/mol and −54.46 ± 4 J/K, respectively, indicating that MA binds to DNA by a non-bonding Van der Waals type interactions and hydrogen bonds. Further study with classical molecular dynamics shows that MA binds to DNA by intercalation, where it is positioned between two AT base pairs. Unlike isolated MA, TDDFT calculations on ten images extracted from the MD trajectory show that, the frontier molecular orbitals of the complex are distributed over the DNA and MA. This indicates a strong stacking interaction and then explains the hypochromism and the red shift of the S0→S1 transition. The present work demonstrates the potency of MA as antitumor compound and as absorbance-based molecular probe. Communicated by Ramaswamy H. Sarma

A PN-type CuO@TiO2 nanorods heterojunction for efficient PEC water splitting: DFT model and experimental investigation on the effect of calcination temperature

Heterojunction formation between two dissimilar semiconductors is a promising strategy to improve the harvesting of the visible photons and separation of the electron-hole pairs in semiconductor-based photocatalysts. Herein, the interfacial characteristics of TiO2 rutile (011) surface and Cu-MOF derived cupric oxide (CuO) were examined via simulation and experimental approaches for solar hydrogen production. The results illustrate the formation of van der Waals type heterojunction (Type-II) with higher visible light absorption and lesser charge transfer resistance. This was attributed to significant charge transfer from CuO to the TiO2 surface, establishing a PN-type heterojunction. The valence band maxima and conduction band minima of the designed heterostructure matched well with redox potential of water even with the considerable bandgap reduction around 1.66 eV. Furthermore, the hybrid photocatalyst calcined at 450 °C produced the highest hydrogen production at 32,766 μmol g−1 h−1. The outcome thus provides a valuable insight in developing suitable photocatalysts for practical production of hydrogen through photo-electrolysis technique.

Hexagonal Boron Nitride Seed Layer-Assisted van der Waals Growth of BaSnO3 Perovskite Films.

We have succeeded in obtaining BaSnO3 perovskite thin films with remarkable near-infrared luminescence by van der Waals growth. The films were grown on quartz glass substrates by pulsed laser deposition using hexagonal boron nitride as the seed layer, and their crystallinity was confirmed by X-ray diffraction and cross-sectional transmission electron microscopy. The near-infrared emission of the grown film exhibited a broad emission peak centered at 920 nm. The transparency of the BaSnO3 film (thickness = 1000 nm)/ hexagonal boron nitride /double-sided optically polished quartz glass substrate was approximately 90% at approximately 500 nm with or without the BaSnO3 film. Films showing remarkable near-infrared emission and high transparency obtained by van der Waals-type growth could be used in practical wavelength conversion devices that improve the efficiency of Si single-crystal solar cells. The hexagonal boron nitride seed layer supporting the van der Waals growth is an effective method for high-quality crystal growth of films. It can be used for perovskite-type oxides with many functionalities.

Assessment of the Capability and Potential of Pristine, Sc-, Ti-, and Ni-Doped C24 Nanocages to Delivery and Sensor Property of Prothionamide Drug: Insight of DFT, TD-DFT Computational Methods

The capability and potential of C[Formula: see text], ScC[Formula: see text], TiC[Formula: see text], and NiC[Formula: see text] nanocages as novel candidates for delivery and sensor property of the Prothionamide (PA) drug in a biological system are investigated with density functional theory. The adsorption energy and thermodynamic parameters of PA@C[Formula: see text], PA@ScC[Formula: see text], PA@TiC[Formula: see text], and PA@NiC[Formula: see text] complexes in the absences and presence of static electrical field (SEF) (SEF[Formula: see text], SEF[Formula: see text], SEF[Formula: see text], and SEF[Formula: see text] a.u.) are calculated, and results indicated that the [Formula: see text], [Formula: see text], and [Formula: see text] values for all studied complexes in gas media are negative and exothermic. In the presence of water solvent, the [Formula: see text] values of all drug and nanocage complexes are positive. The quantum descriptors, molecular electrostatic potential, the density of state, UV–visible spectrum, and dipole moment of all drug and nanocage complexes are determined and results are analyzed. The topological results of atom in molecule and the noncovalent interaction index display that the interaction of PA drug with C[Formula: see text] is electrostatic- and van der Waals-type. The computational results suggest that the ScC[Formula: see text], TiC[Formula: see text], and NiC[Formula: see text] nanocages can be used as good candidates for the delivery and sensor of the PA drug.

Interaction of a cobalt(III) complex containing β-amino alcohol with human serum albumin (HSA): Spectroscopic and molecular docking methods

The current work aimed to explore the binding interaction of cobalt(III) complex containing [2-[(E)-({2-[(2-hydroxy ethyl) amino] ethyl} imino) methyl] phenol] ligand with human serum albumin (HSA) in simulative physiological condition (pH 7.4) based on multi-spectroscopic and molecular docking methods. By adding cobalt(III) complex, the HSA absorption was decreased which is a reason for interaction between them. Fluorescence studies and the calculated Ksv and Kq values confirmed that the quenching process is static. Thermodynamic data (ΔH°, and ΔS°) showed that the nature of the interaction forces are hydrophobic and Van der Waals types. A negative sign of Gibbs free energy also indicates the spontaneity of the reaction. The displacement experiments using the site probes warfarin and ibuprofen substantiated that cobalt(III) complex could bind to site I of HSA (subdomain IIA).

Particle Ratios in a Multicomponent Nonideal Hadron Resonance Gas

We have considered formation of a multicomponent nonideal hot and dense gas of hadronic resonances in the ultrarelativistic heavy ion collisions. In the statistical thermal model approach, the equation of state (EoS) of the noninteracting ideal hadron resonance gas (IHRG) does not incorporate either the attractive part or the short-range repulsive part of the baryonic interaction. On the other hand, in the nonideal hadron resonance gas (NIHRG) model, we can incorporate these interactions using the van der Waals (VDW) type approach. Studies have been made to see its effect on the critical parameters of the quark-hadron phase transition. However, it can also lead to modifications in the calculated relative particle yields. In this paper, we have attempted to understand the effect of such van der Waals-type interactions on the relative particle yields and also studied their dependences on the system’s thermal parameters, such as the temperature and baryon chemical potential μ B . We have also taken into account the decay contributions of the heavier resonances. These results on particle ratios are compared with the corresponding results obtained from the point-like, i.e., noninteracting IHRG model. It is found that the particle ratios get modified by incorporating the van der Waals-type interactions, especially in a baryon-rich system which is expected to be formed at lower RHIC energies, SPS energies, and in the forthcoming CBM experiments due to high degree of nuclear stopping in these experiments.

High-pressure phase equilibrium data of carbon dioxide/food-relevant systems (2011-2022): Experimental methods, multiphase behavior, thermodynamic modeling, and applications

High-pressure phase equilibrium data involving food-type substances and pure or cosolvent-modified pressurized carbon dioxide (CO2) published in the last decade are reviewed. Experimental data regarding binary, ternary, and multicomponent systems studied at 293–373 K and pressures up to 55 MPa are compiled. CO2/lipid-like substances (fatty acids, esters, triacylglycerols), essential oils, and their components are the most studied food systems, followed by systems containing biopolymers. The Vapor-Liquid Equilibrium is the most observed fluid-fluid transition at experimental conditions. The cosolvent effect of organic solvents in removing immiscibility gaps like the Vapor-Liquid-Liquid and the Liquid-Liquid boundaries, the antisolvent role of CO2 to some solutes, and its plasticizing effect on polymers and solid lipids are also highlighted in the context of solid-fluid equilibrium. The Peng and Robinson Equation of State coupled with the Van der Waals type mixing rules is still the main thermodynamic model applied for modeling phase equilibrium of these systems, despite some correlative limitations regarding multicomponent mixtures containing polar molecules. Combining classical Equations of State with the associative term and predictive models as Group Contribution methods is a reliable tool to improve the modeling of systems with complex phase behaviors. Fluid phase immiscibility regions and experimental conditions that favor the presence of a solid phase are mainly useful to set the appropriate operating point based on phase diagrams and the observed equilibria. For many applications, phase equilibrium is relevant in processing food-type substances destined for food or food-related applications and human consumption by processes employing CO2 as an extraction solvent, a fractionating, dispersant, precipitative, or atomizing (antisolvent) agent, or as a reaction medium for biocatalysis.

Effect of surface-active ionic liquids structure on their synthesis, physicochemical properties, and potential use as crop protection agents

Efficient and subscribes to the principles of green chemistry synthesis of novel surface-active ionic liquids (SAILs) was characterized. Different surface properties and phytotoxicity were observed according to the structural variations of amphiphilic part of the SAILs. The analysis of the ATR infrared spectra revealed that the solute–solvent interactions are of the Van der Waals type, and the compounds studied are stable from 25 to 65 °C. The molecular and vibrational structures were analyzed using DFT methods. For optimized molecule geometries, electrical dipole moments were determined. The most significant contact angle values were observed for compounds with dipole moments greater than 20 Debye. The wettability of leaves surface was also investigated, and as a result, these SAILs were shown to be a potential candidate as effective crop protection agents.

Photoelectric and pyroelectric performance modulated by the in-plane ferroelectric polarization in multi-functional α-In2Se3-based transistor

As a typical two-dimensional van der Waals ferroelectric material, α-In2Se3 has great potential in the applications of optoelectronic devices, memories, sensors, detectors, and synapses. Although it has been proved that α-In2Se3 is with simultaneous intercorrelated in-plane and out-of-plane ferroelectric polarization, the degree-of-freedom of in-plane ferroelectric polarization in the α-In2Se3 and its influence on the other properties have always been neglected because of the difficulties in the characterization and application, comparing with the out-of-plane ferroelectric polarization. Specifically, it has not been revealed the influence mechanism how the in-plane ferroelectric polarization modifies the photodetection performance of the α-In2Se3-based transistor. In this report, the four-terminal transistors based on the multi-layered α-In2Se3 are prepared and used to investigate the in-plane ferroelectric polarization influenced photodetection performance. We have demonstrated that the in-plane ferroelectric polarization may reduce the optical response time of α-In2Se3-based transistors, and the pyroelectric performance induced by the in-plane ferroelectric polarization adds a feature to the α-In2Se3-based transistors. These results promote the four-terminal α-In2Se3-based transistor to be a multi-functional device, which can simultaneously detect the light and its induced temperature variation. Our work may offer an approach to understand the in-plane ferroelectric polarization-modulated multi-functional optoelectronics.