Phosphorene, a monolayer of black phosphorus, is promising for nanoelectronic applications not only because it natural p-type semiconductor but also possesses layer-number-dependent direct bandgap (in the range 0.3 to 1.5 eV). On basis density functional theory calculations, we investigate electronic properties bilayer phosphorene with different stacking orders. We find that bilayers can vary from 0.78 1.04 eV three In addition, vertical electric field further reduce 0.56 (at strength 0.5...

Boron, a nearest-neighbor of carbon, is possibly the second element that can possess free-standing flat monolayer structures, evidenced by recent successful synthesis single-walled and multiwalled boron nanotubes (MWBNTs). From an extensive structural search using first-principles particle-swarm optimization (PSO) global algorithm, two monolayers (α1- β1-sheet) are predicted to be most stable α- β-types sheets, respectively. Both sheets greater cohesive energies than state-of-the-art...

Passivation of electronic defects at the surface and grain boundaries perovskite materials has become one most important strategies to suppress charge recombination in both polycrystalline single-crystalline solar cells. Although many passivation molecules have been reported, it remains very unclear regarding mechanisms various functional groups. Here, we systematically engineer structures molecular groups, including carboxyl, amine, isopropyl, phenethyl, tert-butylphenethyl study their...

Solution-processed organometal trihalide perovskite photodetectors show a high photoconductive gain of above 400 across the UV to NIR range at very low bias −1 V. The charge traps caused by large concentrations Pb2+ cations top surface film are critical for achieving in these devices via trapped-hole-induced electron injection mechanism. As service our authors and readers, this journal provides supporting information supplied authors. Such materials peer reviewed may be re-organized online...

We perform a comprehensive first-principles study of the electronic properties phosphorene nanoribbons, phosphorus nanotubes, multilayer sheets, and heterobilayers two-dimensional (2D) transition-metal dichalcogenide (TMDC) monolayer. The tensile strain electric-field effects on low-dimensional nanostructures are also investigated. Our calculations show that bare zigzag nanoribbons (z-PNRs) metals regardless ribbon width, whereas armchair (a-PNRs) semiconductors with indirect bandgaps...

A π-conjugated Lewis base is introduced into perovskite solar cells, namely, indacenodithiophene end-capped with 1.1-dicyanomethylene-3-indanone (IDIC), as a multifunctional interlayer, which combines efficient trap-passivation and electron-extraction. Perovskite cells IDIC layers yield higher photovoltages photocurrents, 45% enhanced efficiency compared control devices without IDIC.

The possibility of lead (Pb) contamination and the volatility organic cations in prevailing Pb-based organic-inorganic perovskite (HP) light absorbers are two key issues concern emerging solar cells (PSCs). majority Pb-free HP candidates that being explored for PSCs either suffer from instability have unfavorable defect properties or unsuitable bandgaps PSC applications. We report prediction a promising new family all-inorganic HPs based on nontoxic, earth-abundant, ultrastable Ti(IV) use...

Utilizing a thin film of VS2 ultrathin nanosheets with giant and fast moisture responsiveness, brand-new model moisture-based positioning interface is put forward here, by which not only the 2D position information finger tips can be acquired, but also relative height detected as third dimensionality, representing promising platform for advanced man-machine interactive systems. Detailed facts importance to specialist readers are published ”Supporting Information”. Such documents...

We have performed a comprehensive first-principles study of the electronic and magnetic properties two-dimensional (2D) transition-metal dichalcogenide (TMD) heterobilayers MX2/MoS2 (M = Mo, Cr, W, Fe, V; X S, Se). For M W; X=S, Se, all show semiconducting characteristics with an indirect bandgap exception WSe2/MoS2 heterobilayer which retains direct-band-gap character constituent monolayer. exhibit metallic characters. Particular attention this has been focused on engineering TMD materials...

The preparation of ultrathin ruthenium metal nanosheets is important because these materials have unique properties originated from the two-dimensional (2D) structure, and yet, it remains a synthetic challenge. Herein, we report synthesis free-standing 2D Ru using facile solvothermal method, in which Ru(III) reduced via self-decomposition precursor grows into with aid isopropanol urea. their oxide derivative exhibit excellent hydrogen evolution reaction oxygen activities, respectively. They...

Ion migration in a three-dimensional (3D) perovskite is the source of many unique phenomena such as photocurrent hysteresis and giant switchable photovoltaic effect can also accelerate degradation perovskite-based electronic devices. Here we report observation suppressed ion along in-plane direction layered perovskites by studying conductivity single-crystal at varied temperatures. Large-area thin single crystals are synthesized space-confined method. The absence these be explained an...

A new two-dimensional (2D) layered material, namely, titanium trisulfide (TiS3 ) monolayer, is predicted to possess novel electronic properties. Ab initio calculations show that the perfect TiS3 monolayer a direct-gap semiconductor with bandgap of 1.02 eV, close bulk silicon, and high carrier mobility. More remarkably, in-plane electron mobility 2D highly anisotropic, amounting about 10 000 cm(2) V(-1) s(-1) in b direction, which higher than MoS2 whereas hole two orders magnitude lower....

Intralayer vanadium doped V_xMo_1−xS₂ ultrathin nanosheets have led to novel semimetallic behavior with significantly enhanced conductivity (1.7 × 10³ S m⁻¹) and carrier concentration (7 10¹⁷ cm⁻³).

The power-conversion efficiency (PCE) of lead halide perovskite photovoltaics has reached 22.1% with significantly improved structural stability, thanks to a mixed cation and anion strategy. However, the mixing element strategy not been widely seen in design lead-free perovskites for photovoltaic application. Herein, we report comprehensive study series tin germanium materials. Most importantly, predict that RbSn0.5Ge0.5I3 possesses only direct bandgap within optimal range 0.9-1.6 eV but...

Abstract The direct urea fuel cell (DUFC) is an important but challenging renewable energy production technology, it offers great promise for energy‐sustainable developments and mitigating water contamination. However, DUFCs still suffer from the sluggish kinetics of oxidation reaction (UOR) owing to a 6 e − transfer process, which poses severe hindrance their practical use. Herein, taking β‐Ni(OH) 2 nanosheets as proof‐of‐concept study, we demonstrated surface‐chemistry strategy achieve...

We propose to use edge-modified phosphorene nanoflakes (PNFs) as donor and acceptor materials for heterojunction solar cells. By using density functional theory based calculations, we show that heterojunctions consisting of hydrogen- fluorine-passivated PNFs have a number desired optoelectronic properties are suitable in cell. explain why these hold types heterojunctions. Our calculations also predict the maximum energy conversion efficiency type heterojunctions, which can be easily...

Solar cells with organic‐inorganic lead halide perovskites have achieved great success and their power conversion efficiency (PCE) has reached to 22.1%. To address the toxicology of element some stability issues associated perovskites, inorganic lead‐free gained more attentions from photovoltaic research community. Herein, a series chalcogenide are proposed as optical absorber materials for thin‐film solar cells. SrSnSe 3 SrSnS predicted be direct bandgap semiconductors value being within...

Regulation of electron-electron correlation has been found to be a new effective way selectively control carrier concentration, which is crucial step toward improving thermoelectric properties. The pure electronic behavior successfully stabilized the nonambient metallic VO(2)(R) room temperature, giving excellent performance among simple oxides with wider working temperature ranges.

In this work, the uniform B2WO6-reduced graphene oxide (BWO–RGO) nanocomposites are prepared via electrostatic self-assembly of positively charged BWO with negatively GO sheets and then composited is reduced hydrothermal treatment. The close interfacial contact strong electronic interaction between RGO achieved by facile efficient route. Photocatalytic degradation pollutant bisphenol A, selective oxidation benzyl alcohol, removal heavy metal ion Cr(VI), reduction 4-nitrophenol selected as...

Motivated by recent experimental synthesis of a semiconducting metal-organic graphene analogue (J. Am. Chem. Soc., 2014, 136, 8859), i.e., Ni3(2,3,6,7,10,11-hexaiminotriphenylene)2 [Ni3(HITP)2], new Kagome lattice, Cu3(HITP)2, is designed substituting the coordination Ni Cu. Such substitution results in interesting changes electronic properties M3(HITP)2 bulk and two-dimensional (2D) sheets. In Ni3(HITP)2, each atom adopts dsp(2) hybridization, forming perfect 2D conjugation, whereas Cu...

The discovery of graphene, a single atomic layer carbon in hexagonal lattice, has invigorated enormous research interests two‐dimensional ( 2D ) layered materials and their one‐dimensional 1D derivatives not only owing to extraordinary physical chemical properties but also high potential for applications electronic photonic devices. A weakness the graphene however is its lack bandgap—a prerequisite building field‐effect transistors FETs ). stream new have been developed over past 5 years,...