Tunable Electronic Properties Research Articles

A Short Review of Recent Trends in Photovoltaics Research Using Van-der Waals Materials

In recent years, the exploration of van der Waals materials has taken center stage in the field of advanced materials research. Studies have delved deeply into the multifaceted characteristics of these materials, and in particular their potential applications in solar cell technology. Van der Waals materials, named after the unique forces binding their layers, are of high interest because of their unparalleled physical and chemical properties. Their two-dimensional (2D) nature offers a plethora of advantageous features, including a high surface-to-volume ratio, which is crucial to enhanced light absorption and electron transport. The tunable electronic properties of these materials also offer a versatile platform for customizing behavior to meet the specific requirements of solar cell applications. Their distinctive optical characteristics can also be enhanced to improve light absorption and reduce energy losses, thereby increasing overall solar cell efficiency. Recent research has not only investigated the inherent properties of van der Waals materials but also explored various techniques to combine and stack them. Such methodologies aim to exploit and optimize the synergistic effects of different materials, paving the way for next-generation solar cells with improved performance metrics. A comprehensive examination of the operating principles of these materials provides insights into their interaction with light and their subsequent electrical behavior. The study concludes with a forward-looking perspective, emphasizing how the integration of van der Waals materials could very well revolutionize the solar cell industry. Their potential to significantly boost the efficiency and stability of solar cells positions them as promising candidates for future sustainable energy solutions.

Tunable Dielectric Spectroscopy of PVDF Thin Films Crossbred with TiO2 Nanoparticles for the Storage Devices

AbstractPolyvinylidenefluoride (PVDF) is a semi‐crystalline ferroelectric polymer with a wide range of interesting properties and shows potentiality in a variety of technological applications. Flexible thin films of PVDF nanocomposites (NCs) have attracted many researchers due to their tunable electronic properties. This paper reports the synthesis, characterization, and dielectric studies of PVDF‐TiO2 NC thin films. The synthesized films are self‐supporting thin and the average thickness of the thin films is 60 µm measured using a Digital thickness gauge of resolution 0.01 mm. TiO2 nanoparticles are prepared using the combustion method. Commercially available PVDF granules are used to develop PVDF‐TiO2 NC thin films using the film casting technique. The structural study of the prepared thin films is carried out using XRD that confirms the retention of the β‐phase of PVDF. The functional group and bonding nature have been studied using FTIR Spectroscopy. The thermal stability of the NC thin films is studied using TGA. The variation of dielectric constant (DC), dielectric loss (DL), AC conductivity, and dissipation factor of the medium of pristine PVDF and PVDF‐TiO2 NC thin films are studied in the frequency range of 10 Hz to 8 MHz at ambient temperature. The dielectric constant of PVDF‐TiO2 NC thin films increases up to 8 wt% and anomaly for 10 wt% of TiO2 fillers in the PVDF matrix at a lower frequency and found to decrease with increasing frequency. The dielectric loss of NC thin films is high at a lower frequency and decreases with an increase in the frequency that is in good agreement with the Maxwell–Wagner type of interfacial polarization. At lower frequencies, the dielectric constant of PVDF‐TiO2 NC increases with the increase in filler content. AC conductivity shows a sharp increase at higher frequencies whereas the dissipation factor of the polymer NCs remains unaltered with respect to frequency by maintaining the trend. This suggests that PVDF‐TiO2 NC is potential material for energy storage devices.

First-principles study of bilayer hexagonal structure CrN2 nanosheets: A ferromagnetic semiconductor with high Curie temperature and tunable electronic properties

Two-dimensional magnetic materials have been increasingly studied and discussed in the field of spintronics due to their unique electronic properties, high spin polarizability, and a variety of magnetic properties. In this paper, we report a new two-dimensional bilayer hexagonal monolayer material bilayer hexagonal structure (BHS)-CrN2 by first-principles calculations. The BHS-CrN2 nanosheet is an intrinsic ferromagnetic semiconductor material, and the Curie temperature obtained by Monte Carlo simulation is 343 K. The absence of a significant imaginary frequency in the phonon spectrum indicates the dynamic stability of BHS-CrN2. After ab initio molecular dynamics simulation, the supercell of BHS-CrN2 remains a complete structure, indicating its thermal stability. The calculated elastic moduli satisfy the Born–Huang criterion, indicating that the BHS-CrN2 system has good mechanical stability. Interestingly, the compressive strain and O atom doping can transform the electronic structure of BHS-CrN2 from a semiconductor to a half-metal, and the Curie temperature of BHS-CrN2 can be further increased to 1059 K when a 5% tensile strain is applied. Furthermore, the BHS-CrN2 in the ferromagnetic state shows a significant in-plane magnetic anisotropy energy of 0.01 meV per Cr, and the CrP2 and CrAs2 show a large out-of-plane magnetic anisotropy energy of 0.207 and 0.988 meV per Cr, respectively. The results show that the intrinsic ferromagnetic semiconductor BHS-CrN2 has good stability, high Curie temperature, and tunable magnetic properties, which is a promising material for room-temperature spintronic devices.

Strain tuning MoO3 vibrational and electronic properties

This work investigates the vibrational and electrical properties of molybdenum trioxide (α-MoO3) upon tensile strain applied along different crystal directions. Using a three-point bending setup in combination with Raman spectroscopy, we report measurements of a blueshift of the Raman modes when uniaxial tensile strain is applied along the a- and c-axis to this material. Furthermore, the electrical measurements reveal an increase in resistance with strain applied along both in-plane directions. The findings from the uniaxial strain and Raman spectroscopy measurements are further confirmed by ab-initio calculations. This study provides valuable insights into the mechanical and vibrational properties of α-MoO3 and its potential use in several applications. This study contributes to the growing body of knowledge on the properties of α-MoO3 and lays the foundation for further exploration of its potential applications. Given MoO3 holding the natural hyperbolic phonon polaritons, attracting significant research interest, this study has the potential to arouse the curiosity of the scientific community.

Insight into the Growth of Non-uniform Vanadium-Doped Molybdenum Disulfide for Tunable Electronic Properties

Insight into the Growth of Non-uniform Vanadium-Doped Molybdenum Disulfide for Tunable Electronic Properties

Comprehensive Insights and Advancements in Gel Catalysts for Electrochemical Energy Conversion.

Continuous worldwide demands for more clean energy urge researchers and engineers to seek various energy applications, including electrocatalytic processes. Traditional energy-active materials, when combined with conducting materials and non-active polymeric materials, inadvertently leading to reduced interaction between their active and conducting components. This results in a drop in active catalytic sites, sluggish kinetics, and compromised mass and electronic transport properties. Furthermore, interaction between these materials could increase degradation products, impeding the efficiency of the catalytic process. Gels appears to be promising candidates to solve these challenges due to their larger specific surface area, three-dimensional hierarchical accommodative porous frameworks for active particles, self-catalytic properties, tunable electronic and electrochemical properties, as well as their inherent stability and cost-effectiveness. This review delves into the strategic design of catalytic gel materials, focusing on their potential in advanced energy conversion and storage technologies. Specific attention is given to catalytic gel material design strategies, exploring fundamental catalytic approaches for energy conversion processes such as the CO2 reduction reaction (CO2RR), oxygen reduction reaction (ORR), oxygen evolution reaction (OER), and more. This comprehensive review not only addresses current developments but also outlines future research strategies and challenges in the field. Moreover, it provides guidance on overcoming these challenges, ensuring a holistic understanding of catalytic gel materials and their role in advancing energy conversion and storage technologies.

Janus Single‐Layer CoClBr: A Direct Ferromagnetic Semiconductor with Controllable BandGap and Enhanced Magnetic Anisotropy Under Strain

AbstractThe 2D materials with both ferromagnetism and semiconducting properties are desirable for spintronics applications. Here, inspired by the successful synthesis of single‐layer CoCl, it predicts that Janus single‐layer CoClBr is a 2D intrinsic ferromagnetic semiconductor with a direct bandgap of 3.71 eV by first‐principles calculations. Single‐layer CoClBr exhibits an in‐plane magnetic anisotropic energy (MAE) of 542.25 eV per Co atom and a Curie temperature (T) of 89.49 K. Biaxial strain can effectively modulate its bandgap, MAE, and T, but will not change the ferromagnetic ground state. Compressive strain can increase the Curie temperature and switch the spin moment from in‐plane direction to out‐of‐plane direction. Tensile strain can enlarge the bandgap and introduce a direct‐to‐indirect bandgap transition in CoClBr. The MAE of CoClBr reaches 391.73 eV per Co atom and 1560.49 eV per Co atom at a compressive strain of ‐2% and a tensile strain of 5%, respectively. The tunable electronic and magnetic properties of Janus single‐layer CoClBr has potential application in low‐dimensional spintronics devices.

Arsenene/PtO2 heterojunction: a potential Z-scheme photocatalyst with tunable electronic properties and efficient catalytic activity

Arsenene/PtO2 heterojunction: a potential Z-scheme photocatalyst with tunable electronic properties and efficient catalytic activity.

Tunability of electronic properties in the 2D MoS2/α-tellurene/WS2 heterotrilayer via biaxial strain and electric field.

Alpha-tellurene (α-Te), a two-dimensional (2D) material that has been theoretically predicted and experimentally verified, has garnered significant attention due to its unique properties. In this study, we investigated the 2D trilayer MoS2/α-Te/WS2 van der Waals heterostructure with different stacking orders using first-principles calculations. Our results indicate that this heterotrilayer exhibits an intrinsic type-I band alignment and an indirect band gap similar to that of monolayer α-Te. Notably, the band edges of the heterostructure can be modulated by biaxial strain and an external electric field, enabling these edges to arise from different monolayers. This controlled manipulation facilitates the effective separation of photogenerated electron-hole pairs and prolongs the carrier lifetime. Moreover, the heterostructure can undergo a transition from an indirect to a direct band gap under biaxial compressive strain or a moderate negative electric field, and semiconductor-to-metal transition can also be achieved by intensifying the biaxial strain and external electric field. Overall, our research provides valuable theoretical insights into the potential applications of α-Te-based heterostructures, rendering them promising candidates for the next generation of nanodevices.

Prospects, advances and biological applications of MOF-based platform for the treatment of lung cancer.

Nowadays in our society, lung cancer is exhibiting a high mortality rate and threat to human health. Conventional diagnostic techniques used in the field of lung cancer often necessitate the use of extensive instrumentation, exhibit a tendency for false positives, and are not suitable for widespread early screening purposes. Conventional approaches to treat lung cancer primarily involve surgery, chemotherapy, and radiotherapy. However, these broad-spectrum treatments suffer from drawbacks such as imprecise targeting and significant side effects, which restrict their widespread use. Metal-organic frameworks (MOFs) have attracted significant attention in the diagnosis and treatment of lung cancer owing to their tunable electronic properties and structures and potential applications. These porous nanomaterials are formed through the intricate assembly of metal centers and organic ligands, resulting in highly versatile frameworks. Compared to traditional diagnostic and therapeutic modalities, MOFs can improve the sensitivity of lung cancer biomarker detection in the diagnosis of lung cancer. In terms of treatment, they can significantly reduce side effects and improve therapeutic efficacy. Hence, this perspective provides an overview concerning the advancements made in the field of MOFs as potent biosensors for lung cancer biomarkers. It also delves into the latest research dealing with the use of MOFs as carriers for drug delivery. Additionally, it explores the applications of MOFs in various therapeutic approaches, including chemodynamic therapy, photodynamic therapy, photothermal therapy, and immunotherapy. Furthermore, this review comprehensively analyses potential applications of MOFs as biosensors in the field of lung cancer diagnosis and combines different therapeutic approaches aiming for enhanced therapeutic efficacy. It also presents a concise overview of the existing obstacles, aiming to pave the way for future advancements in lung cancer diagnosis and treatment.

Graphdiyne/metal oxide hybrid materials for efficient energy and environmental catalysis.

Graphdiyne (GDY)-based materials, owing to their unique structure and tunable electronic properties, exhibit great potential in the fields of catalysis, energy, environmental science, and beyond. In particular, GDY/metal oxide hybrid materials (GDY/MOs) have attracted extensive attention in energy and environmental catalysis. The interaction between GDY and metal oxides can increase the number of intrinsic active sites, facilitate charge transfer, and regulate the adsorption and desorption of intermediate species. In this review, we summarize the structure, synthesis, advanced characterization, small molecule activation mechanism and applications of GDY/MOs in energy conversion and environmental remediation. The intrinsic structure-activity relationship and corresponding reaction mechanism are highlighted. In particular, the activation mechanisms of reactant molecules (H2O, O2, N2, etc.) on GDY/MOs are systemically discussed. Finally, we outline some new perspectives of opportunities and challenges in developing GDY/MOs for efficient energy and environmental catalysis.

Emerging application of 2D materials for dendrite-free metal batteries

Metal batteries using lithium, sodium, potassium, zinc, etc., as anodes have garnered tremendous attention in rechargeable batteries because of their highly desirable theoretical energy densities. However, large-scale application of these metal batteries is impeded by dendrite growth on the anode surface, which may penetrate the separator, leading to battery failure. Two dimensional (2D) materials featured by excellent mechanical strength and flexibility, tunable electronic properties and controllable assembly are promising materials for the construction of dendrite-free metal batteries. In this review, we summarize recent advancements of 2D materials for their potential use in critical components of dendrite-free batteries used as: (1) a host or artificial solid-electrolyte for metal anodes; (2) a solid electrolyte or modifier for electrolyte; and (3) an enhancement component for separators design. We conclude that 2D materials hold great promise for tackling the problems associated with dendrite formation by functioning as mechanical reinforcement and metal deposition regulators, along with improved safety, performance, and durability of batteries. Finally, this review discusses new perspectives and future directions in the field of 2D materials towards safe, high-energy metal batteries.

A thienothiophene and anthracene based functional hyperbranched polymer: synthesis, photophysical properties and photocatalytic studies

Conjugated polymer photocatalysts containing thienothiophene are emerging to be important in the field of photocatalytic hydrogen evolution, owing to their tunable molecular structures and electronic properties.

A twist for tunable electronic and thermal transport properties of nanodevices.

Twisted graphene-layered materials with nonzero interlayer twist angles (θ) have recently become appealing, as they exhibit a range of attractive physical properties, which include a Mott insulating phase and superconductivity. In this study, we consider nanodevices constructed from zigzag graphene nanoribbons with a top rectangular benzenoid [6,3]-flake. Using density functional theory and a non-equilibrium Green's function approach, we explore how the electronic and thermal transport properties in such nanodevices can be tuned through a twist of the top flake by an angle 0° ≤ θ ≤ 8.8° for different stacking configurations. We found a strong dependency of the electronic structure on the stacking type, as well as on the twisting regime, specifically in AA-stacking devices. Electron and hole van Hove singularities (vHSs), which originate, respectively, from the flatness of the top of the valence band for the minor-spin component and the bottom of the conduction band for the major-spin component, are found very close to the Fermi level in the density of states and electronic transmission spectra of AA-stacking devices with a twist angle of 1.1°. We establish that these vHSs in AA-1.1° devices are stable at higher temperatures and, with the increased number of available states, lead to larger values of electron thermal conductivity and finally total thermal conductivity in AA-1.1°. Our work highlights the essential role of twisting and stacking for the fabrication of nanoscale charge and heat switches and spurs future studies of twisted layered structures.

Electrostatic co-assembly of FePS3 nanosheets and surface functionalized BCN heterostructures for hydrogen evolution reaction.

Advances in the hydrogen evolution reaction (HER) are intricately connected with addressing the current energy crisis and quest for sustainable energy sources. The necessity of catalysts that are efficient and inexpensive to perform the hydrogen evolution reaction is key to this. Following the ground-breaking discovery of graphene, metal thio/seleno phosphates (MPX3: M - transition metal, P - phosphorus and X - S/Se), two dimensional (2D) materials, exhibit excellent tunable physicochemical, electronic and optical properties, and are expected to be key to the energy industry for years to come. Taking this into account, a facile time-effective electrostatic restacking synthesis procedure has been followed to synthesize a 2D/2D heterostructure (FePS3@BCN) involving FePS3, one of the prominent MPX3 materials, with borocarbonitride (BCN), for hydrogen evolution reaction (HER). The piled up nanosheets of FePS3 and BCN are held together by an electrostatic force, and display extreme robustness under the harsh conditions of HER application. The amalgamated electrocatalyst achieved an overpotential of 187 mV at a current density of 10 mA cm-2 with a shallow Tafel slope of 41 mV dec-1, following the Volmer-Heyrovsky mechanism. The resilience of the electrocatalyst has been examined through chronoamperometric testing for long term stability, and it is stable for more than 14 hours, which shows the excellent electrocatalytic activity for hydrogen evolution reaction owing to the strategic approach to the catalyst design, the use of numerous electrochemically active sites, large surface area and a barrier-free channel for quick ion transfer.

Design and synthesis of versatile ligand precursors based on phosphonium ylides for palladalactam formation and catalytic investigation.

A new series of ligand precursors designed for the synthesis of palladalactams has been developed. These precursors are easily accessible through a one-step reaction involving 2-chloro-N-phenylacetamide and a wide choice of various monophosphines, offering tunable electronic and steric properties within the ligand framework. The stability of both ligand precursors and resulting palladalactams in ambient air enhances their practical applicability. A newly synthesized palladalactam, featuring an electron-donating triethylphosphine moiety on the anionic phosphonium ylide ligand scaffold exhibited promising catalytic activities in the Mizoroki-Heck coupling reaction between aryl chlorides and alkenes. Theoretical calculations further affirmed that the ligand system in the complex is the most electron-donating, forming the strongest Pd-C bond compared to other complexes with alternative phosphine moieties.

Tunable electronic and optical properties of Janus Al2M2ClBr (M = O, S) monolayers for UV photodetector applications

Janus Al2M2ClBr (M = O, S) monolayers were constructed to explore their potential for UV photodetector applications.

From lab to field: Prussian blue frameworks as sustainable cathode materials.

Prussian blue and Prussian blue analogues have attracted increasing attention as versatile framework materials with a wide range of applications in catalysis, energy conversion and storage, and biomedical and environmental fields. In terms of energy storage and conversion, Prussian blue-based materials have emerged as suitable candidates of growing interest for the fabrication of batteries and supercapacitors. Their outstanding electrochemical features such as fast charge-discharge rates, high capacity and prolonged cycling life make them favorable for energy storage application. Furthermore, Prussian blue and its analogues as rechargeable battery anodes can advance significantly by the precise control of their structure, morphology, and composition at the nanoscale. Their tunable structural and electronic properties enable the detection of many types of analytes with high sensitivity and specificity, and thus, they are ideal materials for the development of sensors for environmental detection, disease trend monitoring, and industrial safety. Additionally, Prussian blue-based catalysts display excellent photocatalytic performance for the degradation of pollutants and generation of hydrogen. Specifically, their excellent light capturing and charge separation capabilities make them stand out in photocatalytic processes, providing a sustainable option for environmental remediation and renewable energy production. Besides, Prussian blue coatings have been studied particularly for corrosion protection, forming stable and protective layers on metal surfaces, which extend the lifespan of infrastructural materials in harsh environments. Prussian blue and its analogues are highly valuable materials in healthcare fields such as imaging, drug delivery and theranostics because they are biocompatible and their further functionalization is possible. Overall, this review demonstrates that Prussian blue and related framework materials are versatile and capable of addressing many technical challenges in various fields ranging from power generation to healthcare and environmental management.

First-principles study on electronic structure of GaS/Mg(OH)<sub>2</sub> heterostructure

Constructing Type-II heterostructure is an effective scheme to tailor the electronic structure and improve the application performance. Motivated by recently successful syntheses of Mg(OH)<sub>2</sub> and GaS monolayers, we investigate the stability, electronic, and optical properties of GaS/Mg(OH)<sub>2</sub> heterostructure by using the density functional theory method. The calculated results show that GaS/Mg(OH)<sub>2</sub> heterostructure is easily constructed due to its small lattice mismatch, negative binding energy, and thermodynamic stability. Compared with monolayer materials, the GaS/Mg(OH)<sub>2</sub> heterostructure has a band gap that effectively decreases to 2.021 eV and has Type-II band structure, facilitating the spatial separation of photo-generated carriers where electrons are localized in the GaS and holes reside in the Mg(OH)<sub>2</sub> monolayers. The built-in electric field induced by the interlayer charge transfer points from GaS to Mg(OH)<sub>2</sub> monolayer, which can further improve the separation and suppress the recombination of electron-hole pairs. Under the biaxial strain, the valance band maximum and conduction band minimum of GaS/Mg(OH)<sub>2</sub> heterostructure shift in the downward direction to different extents, resulting in obvious change of band gap, with the change reaching about 0.5 eV. Furthermore, the band structure of GaS/Mg(OH)<sub>2</sub> heterostructure can be transformed from indirect band gap semiconductor into direct band gap semiconductor under the tensile strain, while GaS/Mg(OH)<sub>2</sub> heterostructure maintains Type-II band structure. Additionally, the band edge positions of GaS/Mg(OH)<sub>2</sub> heterostructure can also be effectively adjusted to cross the redox potentials of water decomposition at pH = 0–7. The light absorption spectra show that GaS/Mg(OH)<sub>2</sub> heterostructure has stronger light absorption capability than the constituent monolayers. Especially, the light absorption has an obvious redshift phenomenon at a tensile strain of 3%. These findings indicate that the GaS/Mg(OH)<sub>2</sub> heterostructure has a wide range of applications in the field of optoelectronics due to the tunable electronic properties, and also provides some valuable insights for future research.

The optical and tunable electronic properties of BAs/ZnSe heterostructures under the influence of strain and electric field

The development of two-dimensional materials is currently rapid due to their outstanding electronic and optical properties, and research on them has never ceased.