Among the many novel photocatalytic systems developed in very recent years, plasmonic composites possess great potential for use applications and are one of most intensively investigated owing to their high solar energy utilization efficiency. In these composites, nanoparticles (PNPs) efficiently absorb light through localized surface plasmon resonance convert it into energetic electrons holes nearby semiconductor. This transfer from PNPs semiconductors plays a decisive role overall...

Here we present first-principles calculations to investigate systematically the electronic behavior and electron energy low-loss spectra (EELS) of monolayer, bilayer, four-layer, bulk configurations periodic GaX (X = S, Se), as well effect mechanical strain on properties monolayer. We predicate that monolayer is a semiconductor with an indirect band gap, however, difference between direct gaps so small electrons can transfer easily this minimum amount thermal energy. Owning strong surface...

Recently, extensive experimental and theoretical studies on single layers of BN, GaN graphene have stimulated enormous interest in exploring the properties these sheets by decorating their surfaces. In present work we discuss half-fluorinated graphene, context intercoupling between strain magnetic property. First-principles calculations reveal that energy difference ferromagnetic antiferromagnetic couplings increases significantly with increasing for sheets. More surprisingly, BN exhibit...

Very recently, the graphene@MoSe2 heterobilayers [G@MS HBLs] were successfully synthesized experimentally. In this work, adhesion and electronic properties of G@MS HBLs have been studied by using density functional theory. It is found that graphene weakly bound to MoSe2 monolayer without any site selectivity. The bands characteristic graphene-like features with a small band gap (2 meV) opening at K. However, value significantly lower than kBT room temperature can even vanish temperature,...

Lateral heterostructures fabricated by using two-dimensional (2D) building blocks have attracted a great deal of attention in materials science and device physics.

Two-dimensional (2D) Sc2 C, an example of a MXene, has been attracting extensive attention due to its distinctive properties and great potential in applications such as energy storage. In light high capacity fast charging-discharging performance, C exhibits significant anode material for lithium- sodium-ion batteries. Herein, systematic investigation Li/Na atom adsorption diffusion on planes was performed based density functional calculations. The metallic character pristine adsorbed ensures...

We studied the electronic and optical properties of N-doped, La-doped, N/La-codoped SrTiO3 by means first-principles DFT calculations to explore physical chemical origin photocatalytic activity these structures under visible light. Our results indicate that introduction La into lattice is in favor incorporation N reduces formation oxygen vacancies with at Sr site, which most favorable structure respect both energetic activity. In codoped configuration, 2p states are passivated strongly mix O...

Abstract. Severe haze hovered over large areas of China in January 2013 right after the public release PM2.5 data major cities at very first time. This historical severe emerged northern with monthly average concentrations PM2.5, SO2, and NO2 exceeding 225, 200, 80 μg m−3, respectively. Surface aerosol mean concentration Beijing reached record high (only slightly lower than 2006) compared to from 2003–2012, but largest daily fluctuation. Anomalous meteorological conditions climatology...

A new photovoltaic system based on single layer group-IV monochalcogenides MX (M = Ge, Sn; X S, Se) exhibits high performance.

Lateral heterostructures fabricated by two-dimensional building blocks have opened up exciting realms in material science and device physics. Identifying suitable materials for creating such is urgently needed the next-generation devices. Here, we demonstrate a novel type of seamless lateral with excellent stabilities formed within pristine arsenene antimonene. We find that these could possess direct reduced energy gaps without any modulations. Moreover, highly coveted type-II alignment high...

The unique capacity of localized surface plasmon resonance (LSPR) offers a new opportunity to overcome the limited efficiency semiconductor photocatalyst. Here we unravel that LSPR, which usually occurs in noble metal nanoparticles, can be realized by hydrogen doping noble-metal-free using TiO2 as model Moreover, its LSPR is located infrared region, supplements whose generally visible making it possible extend light response photocatalyst region. near field enhancement shown comparable with...

The direction-control of anisotropic electronic behaviors can be achieved <italic>via</italic> ferroelastic switching.

To understand the codoping synergistic effects in metal oxide semiconductors with wide band gaps as photocatalysts, we chose N-doped SrTiO(3) a host to determine of some nonmetal and codopants on it by performing first-principles calculations for N/H-, N/X- (X = F, Cl, Br, I), N/M(1)- (M(1) V, Nb, Ta) N/M(2)- (M(2) Sc, Y, La) codoped SrTiO(3). Our study shows that N atoms H, F all except Ta can reduce energy cost doping thus improve solubility Octahedra suffer from relative larger distortion...

The conflict of understandings on experimental results about chemical and optical properties C-doped TiO2, which has been overlooked for a long time but is essential studies the basic this material, unraveled. It shown that in anatase TiO2 doped C O atoms can easily couple with each other at typical synthesis conditions due to large binding energy small barrier, while rutile phase, coupling hardly occur. characteristics structures are elaborated detail, provides insights into chemical,...

We explored how the visible-light energy absorbed by noble-metal nanoparticles (NPs) is converted to electrons and holes in semiconductor a plasmonic photocatalyst studying representative system Ag@AgCl on basis of density functional calculations classical electrodynamics calculations. These suggest that transfer from Ag NPs AgCl requires presence midgap defect states surface plasmon resonance (SPR) strongly enhances optical transitions involving states. verified this suggestion...

The interfacial carrier transfer property, which is dominated by the interface Schottky barrier height (SBH), plays a crucial role in determining performance of metal-semiconductor heterostructures variety applications. Therefore, artificially controlling SBH great importance for their industrial As model system, Au/TiO2 (001) heterostructure studied using first-principles calculations and tight-binding method present study. Our investigation demonstrates that strain can be an effective way...

For the potential applications in spintronics, we examine systematically electronic properties of group-V elements (X) doped ZnO to investigate magnetic induced by X based on density functional theory calculations. Our results indicates that atoms form a substitutional atom at an O anion site (XO) and Zn cation combining with two vacancies (XZn–2VZn complex) under different circumstances can introduce magnetism. The magnetism comes from p–p p–d coupling interaction between dopant X-p...

The low hot electrons injection efficiency (HEIE) from plasmonic metal to semiconductor significantly affects the performance of metal–semiconductor composite. However, there are few reports about origin this HEIE. In present work, factors affecting transfer process and generation electron in Au@TiO2 composite investigated using first-principles calculations Maxwell's electrodynamics theory. occupation surface oxygen vacancies TiO2 by gold atoms is found increase barrier expand space charge...

We present a systematic theoretical study on the structural, electronic, and magnetic properties of novel tetragonal transition-metal-based 7,7,8,8-tetracyanoquinodimethane molecule coordination single sheets (referred to as TM@TCNQ, TM = Cr-Co). Our results unveil that, in two valence electrons would transfer from one atom TCNQ molecules, making them more stable. Among these structures, Cr@TCNQ, Mn@TCNQ, Fe@TCNQ exhibit long-range antiferromagnetic coupling while Co@TCNQ is paramagnetic;...

We report that β-InSe endowed with external strain realizes a novel three dimensional topological insulator (TI) by ab initio calculations. predicate the promising non-trivial state can be observed in an accessible temperature regime for its large spin–orbital band gap up to 121 meV. Specifically, unlike previous literature where inversion (BI) TIs is induced using heavy elements have strong coupling (SOC), we provide remarkable blueprint stabilizing BI solely mechanical deformation so could...

Bulk-like molybdenum disulfide (MoS₂) thin films were deposited on Si substrates using a dc magnetron sputtering technique and n-MoS₂/p-Si junctions show excellent humidity sensing characteristics at room temperature.