The band gap/work function difference between PBE and HSE06 is 26%–101%/4%–18%, implying level calculation highly required. photon energy-dependent second-order non-linear coefficients indicate extraordinary SHG response from<bold>MA2Z4</bold>.

A sumanene monolayer, with a Kagome-like lattice and two flat bands Dirac cones in the band structures, can be atomically assembled by C21 clusters. In this paper, first-principles simulations indicate surface charge doping purposely shift Fermi level between bands. Interestingly, Li/Na/K atoms well distributed bowl-like transforming semiconducting monolayer into semimetal shifting energy exactly to cone. As natural hosting platform, shows high theoretical storage capacity (1115.7 mAh/g for...

Cu is the most used substrate to grow monolayer graphene under a temperature near melting point. In this study, we elaborated remarkable amount of clusters were continuously evaporated during growth, resulting in vapor pressure comparable with CH4. Importantly, decomposition barrier CH4 on similar or even lower than that surface. CuCH4 serves as primary active cluster complex intermediates, exhibiting growth-promoting effect. Particularly after first layer coverage, it may emerge dominant...

ABSTRACT The development of fracturing fluids is pivotal for optimizing oilfield production, with polymer‐based thickeners emerging as a principal focus research owing to their superior rheological properties. In this investigation, polyacrylamide emulsions were synthesized through inverse emulsion polymerization, utilizing water glass and silane‐modified the modifying agents. A comprehensive assessment performance was conducted. findings demonstrated that polymer systems containing 0.2%...

Abstract 2D materials are excellent platforms for nonlinear optical (NLO) response, especially second harmonic generation (SHG), due to its large surface volume ratio and sub‐nanometer thickness. The SHG susceptibility strongly relies on the symmetry of materials. Constructing Janus structures can break out‐of‐plane mirror symmetry, bringing about asymmetric charge distribution leading a built‐in electric field. Consequently, response along direction be improved. In current work, combining...

Abstract Most traditional 2D materials have small bandgaps, resulting in low laser damage thresholds and limiting their applications the ultraviolet region. Recently experimentally synthesized GaN ZnO can be such candidates due to wide high charge mobilities, optical transparency. Here, van der Waals heterostructure GaN/ZnO is predicted that exhibit both bandgap strong second harmonic generation (SHG) response by compelling simulations. The results show always exhibits type‐II band alignment...

The reversible phase transition of two-dimensional material allotropes induced by strain engineering has promising applications in nanoelectromechanical systems and memories. Here, we report a series black blue phosphorene superlattice (BBPS) can be formed between them. is with low-energy barrier well regulated engineering, until fully transformed into under \ensuremath{\epsilon} = 23%. At room temperature, BBPS exhibits high rate about ${10}^{6}$ Hz, which enables rapidly. Beyond, the...

Clusters, an aggregation of several to thousands atoms, molecules, or ions, are the building blocks novel functional materials by atomic manufacturing and exhibit excellent applications in catalysis, quantum information, nanomedicine. The evolution cluster structures has been studied for many years. Many effective structural search methods, such as genetic algorithm, basin‐hopping, so on, have developed. However, efficient execution these methods relies on precise energy calculators, density...

Iron oxide magnetic nanoparticles (NPs) are stimuli-responsive materials at the forefront of nanomedicine. Their realistic finite temperature simulations a formidable challenge for first-principles methods. Here, we use density functional tight binding to open up required time and length scales obtain global minimum structures Fe3O4 NPs size (1400 atoms, 2.5 nm) different shapes, which then refine with hybrid theory methods accomplish proper electronic properties, have never been accurately...

The presence of water may invert the relative stability bulk-terminated and reconstructed Fe₃O₄(001) surface.

Energy storage and renewable energy sources are critical for addressing the growing global demand reducing negative environmental impacts of fossil fuels. Carbon nanomaterials extensively explored as high reliable, reusable, high‐density mechanical materials. In this context, machine learning techniques, specifically potentials (MLPs), employed to explore elastic properties 1D carbon nanowires (CNWs) a promising candidate applications. The study focuses on these CNWs, utilizing MLPs trained...

Edge termination plays a vital role in determining the properties of 2D materials. By performing compelling ab initio simulations, lowest-energy U-edge [ZZ(U)] reconstruction is revealed bilayer phosphorene. Such reduces 60% edge energy compared with pristine one and occurs almost without an barrier, implying it should be dominating reality. The electronic band structure phosphorene nanoribbon such resembles that intrinsic layer, exhibiting nearly edgeless characteristics. Although ZZ(U)...

The in-plane combination of graphene (G) and hexagonal-boron nitride (h-BN) leads to lateral h-BN/G heterostructures, which are promising candidates for novel two-dimensional electronics. quality the interface between G h-BN domains is crucial device performance. By comprehensive first-principles calculations, we explore heteroepitaxial growth along edge an domain on a Cu(111) surface compare it with that terrace. We find nucleation site strongly depends chemical potential carbon...

In this work, we investigate the Fe3O4 (001) surface/water interface by combining several theoretical approaches, ranging from a hybrid functional method (HSE06) to density-functional tight-binding (DFTB) molecular mechanics (MM). First, assess accuracy of DFTB correctly reproduce HSE06 results on structural details and energetics available experimental data for adsorption isolated water, dimers, trimers up water monolayer. Second, build two possible configurations second third overlayer...

The design and synthesis of novel two-dimensional (2D) materials that possess robust structural stability unusual physical properties may open up enormous opportunities for device engineering applications. Herein, a 2D sumanene lattice can be regarded as derivative the conventional Kagome is proposed. tight-binding analysis demonstrates contains two sets Dirac cones flat bands near Fermi surface, distinctively different from lattice. Using first-principles calculations, possible routines...

Magnetite has attracted increasing attention in recent years due to its promising and diverse applications biomedicine. Theoretical modelling can play an important role understanding magnetite-based nanomaterials at the atomic scale for a deeper insight into experimental observations. However, calculations based on density functional theory (DFT) are too costly realistically large models of magnetite nanoparticles. Classical force field methods very fast but lack precision description...

Effective tuning of carrier dynamics in two-dimensional (2D) materials is significant for multi-scene device applications. Using first-principles and ab initio nonadiabatic molecular calculations, the kinetics O2, H2O, N2 intercalation into 2D WSe2/WS2 van der Waals heterostructures its effect on have been comprehensively explored. It found that O2 molecule prefers to dissociate atomic O atoms spontaneously after heterostructures, whereas H2O molecules remain intact. significantly speeds up...

The edge reconstruction of two‐dimensional (2D) materials is significant for the stability, properties, and applications. Significant progress has been made in understanding 2D materials. Herein, an overview latest theoretical experimental advances on α ‐phase phosphorene nanoribbon IV–VI group binary compounds MX (M = Ge, Sn; X S, Se), focusing mechanism, physical, chemical properties reconstructions provided. status, challenges, contradictions experiments theory are addressed puckered as...

Abstract Monolayer α -phase GeS is promising for many novel applications due to its high carrier mobility and suitable band gap. Recently, the metal nonmetal zigzag edges of monolayer have been predicted undergo universal ZZ(Ge-Tube)/ZZ(S-R) edge reconstruction. Therefore, studies on GeSNR should be reconsidered. In this paper, we study quantum confinement effects electronic properties reconstructed nanoribbon (GeSNR) by using first-principles calculations. As width increases from 10 41 Å,...

Two-dimensional (2D) magnets show promising applications in spintronic devices and appeal increasing attention. CrI2, a counterpart of CrI3, is magnetic van der Waals crystal. However, the structure CrI2 at monolayer limit not well studied. Here, based on density functional theory, we revealed relationship between different phases proposed novel stable chain structure. The one-dimensional (1D) ferromagnetic semiconductor with robust electronic properties against twisting tensile strain....

Water adsorption thermodynamics on a surface has attracted much attention because it may result in different configurations of water layers and modulate the properties surface. GaN is typical wide gap semiconductor with many applications. During production, fabrication, application, electronic be affected by environments. In this paper, we systematically explored evolution adsorbed under various T (ambient temperature) P (water vapor pressure) conditions to gain insights into interaction...

The accurate description of iron oxides/water interfaces requires reliable force field parameters that can be developed through the comparison with sophisticated quantum mechanical calculations. Here a set CLASS2 is optimized to describe Fe-Owater cross interaction hybrid density functional theory (HSE06) calculations potential energy function for single water molecule adsorbed on Fe3O4 (001) surface and tight binding (DFTB+U) molecular dynamics simulations tri-layer same surface....

Versatile applications have been proposed for phosphorene nanoribbons (PNRs), whose properties depend strongly on the edge structures. Recently, a unique tube-reconstruction at zigzag (ZZ[Tube]) of PNRs was discovered to be lowest configuration. Therefore, studies should reconsidered. In this paper, we systemically explore width and strain effects with different structures, including ZZ[Tube], ZZ ZZ[ad] edges. always small band gaps which are nearly independent both strain. A remarkable gap...