Tunable electronic and optoelectronic characteristics of two-dimensional g-GeC monolayer: a first-principles study.

Two-dimensional (2D) semiconductor materials have emerged as one of the hotspots in recent years due to their potential applications in beyond-Moore technologies. In this work, we systematically investigate the electronic and optoelectronic properties of the g-GeC monolayer combined with strain engineering using first-principles calculations. The results show that g-GeC monolayer possesses a suitable direct bandgap and a strain-tunable electronic structure.

Tunable electronic and optoelectronic characteristics of two-dimensional β-AsP monolayer: a first-principles study.

Two-dimensional (2D) semiconductors have attracted a great deal of interest from the electrical engineering community due to their intriguing electronic properties. In this study, we have systematically investigated the electronic and optoelectronic properties of β-AsP monolayers by first-principles calculations combined with strain engineering. The results show that the β-AsP monolayer has a suitable indirect bandgap and a strain-tunable electronic structure.

Electronic and Transport Engineering of A-Type Antiferromagnets with Ferroelectric Sandwich Structure: Toward Multistate Nonvolatile Memory Applications.

Achieving higher-order multistates with mutual interstate switching at the nanoscale is essential for high-density storage devices; yet, it remains a significant challenge. Here, we demonstrate that integrating A-type antiferromagnetic semiconductors sandwiched between ferroelectric layers is an effective strategy to achieve high-performance multistate data storage. Taking the ScCO/VSiP bilayer (bi-VSiP)/ScCO van der Waals multiferroic heterostructure as an example, our first-principles calculations show that by switching the polarization direction of the upper and bottom ferroelectric ScCO layers, antiferromagnetic bi-VSiP can exhibit four distinct states with different band structures.

Longitudinal Extension of Double π-Helix Enables Near-Infrared Amplified Dissymmetry and Chiroptical Response.

Near-infrared (NIR) circularly polarized light absorbing or emitting holds great promise for highly sensitive and precise bioimaging, biosensing, and photodetectors. Aiming at designing NIR chiral molecular systems with amplified dissymmetry and robust chiroptical response, herein, we present a series of double π-helical dimers with longitudinally extended π-entwined substructures via Ullmann or Yamamoto homocoupling reactions. Circular dichroism (CD) spectra revealed an approximate linear bathochromic shift with the rising number of naphthalene subunits, indicating a red to NIR chiroptical response.

Highly Luminescent Chiral Double π-Helical Nanoribbons.

Unveiling the mechanism behind chirality propagation and dissymmetry amplification at the molecular level is of significance for the development of chiral systems with comprehensively outstanding chiroptical performances. Herein, we have presented a straightforward Cu-mediated Ullmann homocoupling approach to synthesize perylene diimide-entwined double π-helical nanoribbons encompassing dimer, trimer, and tetramer while producing homochiral or heterochiral linking of chiral centers. A significant dissymmetry amplification was achieved, with absorption dissymmetry factors (||) increasing from 0.

Tunable electronic properties and optoelectronic characteristics of MoGeN/SiC van der Waals heterostructure.

The assembly of van der Waals (vdW) heterostructure with easily regulated electronic properties provides a new way for the expansion of two-dimensional materials and promotes the development of optoelectronics, sensors, switching devices and other fields. In this work, a systematic investigation of the electronic properties of MoGeN/SiC heterostructures using density functional theory has been conducted, along with the modulation of electronic properties by vertical strain and the potential application prospects in optoelectronic devices. The results show that MoGeN/SiC heterostructure has excellent dynamic and thermal stability and belongs to type-II band alignment semiconductors.

Molecular Engineering of Rylene Diimides via Sila-Annulation Toward High-Mobility Organic Semiconductors.

The continuous innovation of captivating new organic semiconducting materials remains pivotal in the development of high-performance organic electronic devices. Herein, a molecular engineering by combining sila-annulation with the vertical extension of rylene diimides (RDIs) toward high-mobility organic semiconductors is presented. The unilateral and bilateral sila-annulated quaterrylene diimides (Si-QDI and 2Si-QDI) are designed and synthesized.

Studying the Adsorption of Gas Molecules and Defects on Modulating the Electronic Transport Characteristics of Monolayer Penta-BN-Based Devices.

Two-dimensional atomic layer materials, as an important part of the post-Moore era, have recently become an ideal choice for the preparation of high-efficiency, low-power, and miniaturized gas sensors. In this work, our study utilized density functional theory and the nonequilibrium Green's function method to investigate the electronic properties of the pentagonal BN (P-BN) monolayer, as well as its gas-sensing properties for organic and inorganic gases. We also investigated how defects affect the quantum transport properties of the P-BN-based device.

A Comparative Study of the Electronic Transport and Gas-Sensitive Properties of Graphene+, T-graphene, Net-graphene, and Biphenylene-Based Two-Dimensional Devices.

The electronic transport properties of the four carbon isomers: graphene+, T-graphene, net-graphene, and biphenylene, as well as the gas-sensing properties to the nitrogen-based gas molecules including NO, NO, and NH molecules, are systematically studied and comparatively analyzed by combining the density functional theory with the nonequilibrium Green's function. The four carbon isomers are metallic, especially with graphene+ being a Dirac metal due to the two Dirac cones present at the Fermi energy level. The two-dimensional devices based on these four carbon isomers exhibit good conduction properties in the order of biphenylene > T-graphene > graphene+ > net-graphene.

Nonvolatile Electrical Control and Reversible Gas Capture by Ferroelectric Polarization Switching in 2D FeI/InS van der Waals Heterostructures.

Nonvolatile electrical control is the core of future magnetoelectric nanodevices. In this work, we systematically explore both the electronic structures and transport properties of multiferroic van der Waals (vdW) heterostructures consisting of a ferromagnetic FeI monolayer and a ferroelectric InS monolayer using density functional theory and the nonequilibrium Green's function method. The results reveal that the FeI monolayer can be reversibly switched between semiconducting and half-metallic properties by nonvolatile control of the InS ferroelectric polarization states.

Stereoselective Chiral Molecular Carbon Imides Featuring 12-Fold [5]helicenes Around Four Cores.

Despite the great progress in research on molecular carbons containing multiple helicenes around one core, realizing the stereoselectivity of carbons containing multiple helicenes around more cores is still a great challenge. Herein, molecular carbon C featuring 12-fold [5]helicenes around four cores was successfully constructed by using nine perylene diimide (PDI) units, and exhibits good solubility and stability. Despite 256 possible stereoisomers caused by the 12-fold [5]helicenes, we only obtained one pair of enantiomers with D symmetry.

Multifunctional 2D g-CN/MoS vdW Heterostructure-Based Nanodevices: Spin Filtering and Gas Sensing Properties.

Two-dimensional (2D) magnetic materials are the key to the development of the new generation in spintronics technology and engineering multifunctional devices. Herein, the electronic, spin-resolved transmission, and gas sensing properties of the 2D g-CN/MoS van der Waals (vdW) heterostructure have been investigated by using density functional theory with non-equilibrium Green's function method. First, the g-CN/MoS vdW heterostructure demonstrates ferromagnetic half-metallicity and superior adsorption capacity for gas molecules.

High gas sensing performance of inorganic and organic molecule sensing devices based on the BCN monolayer.

Recently, a novel two-dimensional (2D) BCN monolayer has gained a lot of attention due to its graphene-like structure, and it was first reported by using the particle swarm optimization algorithm and calculations. Combining density functional theory with the non-equilibrium Green's function method, a 2D BCN-based nanodevice has been theoretically constructed and the gas sensing performance of the BCN monolayer for inorganic and organic molecules has been extensively investigated. The results revealed that the BCN monolayer remains metallic with thermodynamic stability.

High switching ratio and inorganic gas sensing performance in BeNbased nanodevice: a first-principles study.

Recently, Dirac material BeNhas been synthesized by using laser-heated diamond anvil-groove technology (Bykov2021175501). BeNlayer, i.e.

Heavy-Atom-Free Room-Temperature Phosphorescent Rylene Imide for High-Performing Organic Photovoltaics.

Organic phosphorescence, originating from triplet excitons, has potential for the development of new generation of organic optoelectronic materials. Herein, two heavy-atom-free room-temperature phosphorescent (RTP) electron acceptors with inherent long lifetime triplet exctions are first reported. These two 3D-fully conjugated rigid perylene imide (PDI) multimers, as the best nonfullerene wide-bandgap electron acceptors, exhibit a significantly elevated T of ≈2.

Noncovalent π-stacked robust topological organic framework.

Organic frameworks (OFs) offer a novel strategy for assembling organic semiconductors into robust networks that facilitate transport, especially the covalent organic frameworks (COFs). However, poor electrical conductivity through covalent bonds and insolubility of COFs limit their practical applications in organic electronics. It is known that the two-dimensional intralayer π∙∙∙π transfer dominates transport in organic semiconductors.

Dodecatwistarene Imides with Zigzag-Twisted Conformation for Organic Electronics.

1D nonplanar graphene nanoribbons generally have three possible conformers: helical, zigzag, and mixed conformations. Now, a kind of 1D nonplanar graphene nanoribbon, namely dodecatwistarene imides featuring twelve linearly fused benzene rings, was obtained by bottom-up synthesis of palladium-catalyzed Stille coupling and C-H activation. Single-crystal X-ray diffraction analyses revealed that it displays a zigzag-twisted conformation caused by steric hindrance between imide groups and neighboring annulated benzene rings with the pendulum angle of 53°.

Corannurylene Pentapetalae.

Despite the great advances in the synthesis of diverse nonplanar graphenoids, investigations into the relationship between structural features and intermolecular interactions still present significant challenges. Herein, the novel nonplanar graphenoid structure, corannurylene pentapetalae (CRP), obtained via bottom-up syntheses of hybridization between perylene diimide (PDI) planar fragments and a corannulene curved core, is presented. Single crystal studies reveal a D-symmetric as well as a C-symmetric graphenoid corannurylene pentapetalae.

Nanographene Imides Featuring Dual-Core Sixfold [5]Helicenes.

A novel kind of nanographene imide, namely pentaperylene decaimides (PPD) featuring dual-core sixfold [5]helicenes and ten imide groups, was efficiently obtained. Among the possible 28 stereoisomers, which include 14 pairs of enantiomers, only one pair of enantiomers was obtained selectively which could be separated by chiral HPLC. Single-crystal X-ray diffraction analyses revealed that it exhibits a D -symmetric "four-bladed propeller" conformation composed of conjoined double "three-bladed propeller", which is very stable and could not convert into other conformations even when heated up to 200 °C.

Tetraphenylethylene derivative capped CHNHPbBr nanocrystals: AIE-activated assembly into superstructures.

The surfaces of semiconductor nanocrystals have been known to be a very important factor in determining their optical properties. The introduction of functionalized ligands can further enhance the interactions between nanocrystals, which is beneficial for the assembly of nanocrystals. In a previous report, we developed a ligand-assisted reprecipitation method to fabricate organometal halide perovskite nanocrystals capped with octylamine and oleic acid.

Red fluorescent luminogen from pyrrole derivatives with aggregation-enhanced emission for cell membrane imaging.

A dye emitted red fluorescence with aggregation-enhanced emission properties was reported here. It can be utilized to specifically recognize the cell membrane of MCF-7 and 293T cell lines during bio-imaging.