Recent reports on the fabrication of phosphorene, that is, mono- or few-layer black phosphorus, have raised exciting prospects an outstanding two-dimensional (2D) material exhibits excellent properties for nanodevice applications. Here, we study by first-principles calculations adsorption CO, CO2, NH3, NO, and NO2 gas molecules a monolayer phosphorene. Our results predict superior sensing performance phosphorene rivals even surpasses other 2D materials such as graphene MoS2. We determine...

Phosphorene, the single- or few-layer form of black phosphorus, was recently rediscovered as a two-dimensional layered material holding great promise for applications in electronics and optoelectronics. Research into its fundamental properties device has since seen exponential growth. In this Perspective, we review recent progress phosphorene research, touching upon topics on fabrication, properties, applications; also discuss challenges future research directions. We highlight intrinsically...

Two-dimensional (2D) layered transition metal dichalcogenides (TMDs) have recently emerged as a new class of atomically thin semiconductors for diverse electronic, optoelectronic, and valleytronic applications. To explore the full potential these 2D requires precise control their band gap electronic properties, which represents significant challenge in material systems. Here we demonstrate systematic properties 2D-TMDs by creating mixed alloys intrinsically p-type WSe2 n-type WS2 with...

Photocatalytic water splitting is a promising technology to solve the energy crisis and provide renewable clean energies. Recently, although numerous 2D materials have been proposed as photocatalytic candidates, strategies effectively modulate reactions conversion efficiency are still lacking. Herein, based on first-principles calculations, we show that activities can be well tuned by ferroelectric–paraelectric phase transition of AgBiP2Se6 monolayer. It found monolayer has higher potential...

Stable photocatalysts with excellent optical adsorption and low reaction barrier are the key for water splitting. Here, we find that a two-dimensional Janus WSSe monolayer possesses compelling photocatalytic properties from density functional theory simulations, which can be well modulated strain deformation. Comprehensive investigations indicate material not only exhibits strong absorbance in visible spectrum, suitable band edge potentials, high carrier separation, transfer efficiency but...

Effective modulation of physical properties via external control may open various potential nanoelectronic applications single-layer MoS2 nanoribbons (MoS2NRs). We show by first-principles calculations that the magnetic and electronic zigzag MoS2NRs exhibit sensitive response to applied strain electric field. Tensile in direction produces reversible moments phase transitions among metallic, half-metallic, semiconducting states, which stem from energy-level shifts induced an internal...

Due to the presence of intrinsic polarization, Janus MoSSe is proposed as an ideal material for controllable ultrahigh-sensitive sensors.

Layered materials exhibit intriguing electronic characteristics and the search for new types of two-dimensional (2D) structures is importance future device fabrication. Using state-of-art first principle calculations, we identify characterize structural properties two 2D layered arsenic materials, namely, its alloy AsSb. The stable configuration confirmed to be low-buckled hexagonal structure by phonon binding energy calculations. monolayer exhibits indirect semiconducting with gap around...

Two-dimensional topological insulators (2D TIs) are a remarkable class of atomically thin layered materials that exhibit unique symmetry-protected helical metallic edge states with an insulating interior. Recent years have seen tremendous surge in research this intriguing new state quantum matter. In Perspective, we summarize major milestones and the most significant progress latest developments material discovery property characterization 2D TI research. We categorize large number rich...

Recently synthesized atomically thin boron sheets (that is, borophene) provide a fascinating template for new material property discovery. Here, we report findings of an extraordinary combination unusual mechanical and electronic properties in hydrogenated borophene, known as borophane, from first-principles calculations. This novel 2D has been shown to exhibit robust Dirac transport physics. Our study unveils that borophane is auxetic with surprising negative Poisson's ratio stemming its...

Nanomaterials are prone to influence by chemical adsorption because of their large surface volume ratios. This enables sensitive detection adsorbed species which, in turn, can tune the property host material. Recent studies discovered that single and multilayer molybdenum disulfide (MoS_2) films ultra several important environmental molecules. Here we report new findings from ab initio calculations reveal substantially enhanced NO NH3 on strained monolyaer MoS2 with significant impact...

Two-dimensional auxetic materials have attracted considerable attention due to their potential applications in medicine, tougher composites, defense, and so on. However, they are scare especially at low dimension, as mainly realized engineered structures. Here, using first-principles calculations, we identify a compelling two-dimensional material, single-layer Ag2S, which possesses large negative Poisson's ratios both in-plane out-of-plane directions, but anisotropic ultralow Young's...

The recent synthesis of monolayer borophene (triangular boron monolayer) on a substrate has opened the era nanosheets (Science, 2015, 350, 1513), but structural instability and need to explore novel physical properties are still open issues. Here we demonstrated that can be stabilized by full surface hydrogenation (borophane), from first-principles calculations. Most interestingly, our calculations show borophane direction-dependent Dirac cones, which mainly caused in-plane px py orbitals...

Abstract Efficient and selective CO 2 electroreduction into chemical fuels promises to alleviate environmental pollution energy crisis, but it relies on catalysts with controllable product selectivity reaction path. Here, by means of first-principles calculations, we identify six ferroelectric comprising transition-metal atoms anchored In Se 3 monolayer, whose catalytic performance can be controlled switching based adjusted d -band center occupation supported metal atoms. The polarization...

Membranes based on two-dimensional (2D) nanomaterials have shown great potential to alleviate the worldwide freshwater crisis due their outstanding performance of extraction from saline water via ion rejection. However, it is still very challenging achieve high selectivity and permeance desalination through precise d-spacing control 2D nanomaterial membranes within subnanometer. Here, we developed functionalized graphene oxide (FGOMs) with nitrogen groups such as amine polarized atoms...

The successful fabrication of Janus transition metal dichalcogenide (TMD) monolayer has sparked extensive research interests in various fields, such as nanoelectronics, optoelectronics, valleytronics, and catalysis. TMDs can not only inherit the advantages conventional but also produce novel properties which are different from their counterparts. breaking vertical mirror symmetry induce a variety properties, Rashba spin splitting, piezoelectricity, long exciton lifetime. Moreover, intrinsic...

Electrides are a unique class of electron-rich materials where excess electrons localized in interstitial lattice sites as anions, leading to range properties and applications. While hundreds electrides have been discovered recent years, magnetic received limited attention, with few investigations into their fundamental physics practical In this work, 51 (12 antiferromagnetic, 13 ferromagnetic, 26 interstitial-magnetic) were identified using high-throughput computational screening methods...

We presented a data-driven framework for discovery of high-performance 2D catalysts. 24 stable and active ORR catalysts 2 OER were identified, the strategy evaluating electrochemical stability materials was proposed.

We examine the magnetic properties of two-dimensional graphene with topological line defect using first-principles calculations and predict a weak ferromagnetic ground state spin-polarized electrons localized along extended defect. Our results show that tensile strain zigzag direction can greatly enhance local moments stability system. In sharp contrast, applied armchair quickly diminishes these moments. A detailed analysis reveals this intriguing magnetism modulation by stems from...

One of the major obstacles to a wide application range quantum spin Hall (QSH) effect is lack suitable QSH insulators with large bulk gap. By means first-principles calculations including relativistic effects, we predict that methyl-functionalized bismuth, antimony, and lead bilayers (Me-Bi, Me-Sb, Me-Pb) are 2D topological (TIs) protected Dirac type helical edge states, thus systems. In addition explicitly obtained nontrivial characteristic these systems confirmed by calculated Z2...

Using density functional theory calculations, we unveil intriguing electronic properties of nanoscale multilayer transition-metal dichalcogenide (TMDC) heterostructures, (MoX2)n(MoY2)m (X, Y = S, Se or Te). Our results show that the structural stability and band structure TMDC heterostructures depend sensitively on choice constituent components their relative thickness. In particular, gap can be tuned over a wide range by intrinsic mismatch strain spontaneous electrical polarization at...

Abstract Toxic gas detection and capture are two important topics, which highly related with human health environments. Recently, theoretical simulations based on first‐principles calculations have suggested two‐dimensional (2D) materials to be as ideal candidates for sensing capturing due the large surface–volume ratio reactive surface. Starting from graphene, was firstly proposed 2D sensing, family currently has been extended transition metal dichalcogenides, phosphorene, silicene,...