Promoting carrier separation and migration is the key factor to improve photocatalytic performance. In this work, we proposed a novel WSi2N4/MoSi2N4 heterostructure including six different stacking configurations, in which AB configuration thermodynamically most stable can satisfy requirement of overall water splitting. The presence an internal electric field owing symmetry breaking will promote layers, low exciton (e–h pairs) binding energy (0.12 eV) high mobility further boost electrons...

Exploring and designing an efficient S-scheme heterojunction photocatalyst for water splitting are crucial. Herein, we report the interfacial electronics, photoexcited carrier dynamics, photocatalytic performance of MoSi2N4/SnS2 van der Waals under modulation electric field biaxial strain. Our results show that has a direct band gap 0.41 eV obeys charge transfer mechanism. Further calculations dynamics demonstrate recombination time is 7.22 ps, which shorter than electron (hole) 39.5 ps (566...

ADVERTISEMENT RETURN TO ISSUEPREVCommunicationNEXTNa2.67Mn1.67(MoO4)3: A 3.45 V Alluaudite-Type Cathode Candidate for Sodium-Ion BatteriesJianhua Gao*†, Pan Zhao†, and Kai Feng‡View Author Information† School of Physics, Northwest University, Xi'an 710069, China‡ Division Energy Storage, Dalian Institute Chemical Chinese Academy Sciences, 116023, China*J. Gao. E-mail: [email protected]Cite this: Chem. Mater. 2017, 29, 3, 940–944Publication Date (Web):January 25, 2017Publication History...

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Enhancing the transfer and separation efficiency of photogenerated carriers in heterostructures is critical for development high-efficiency photocatalysts. In this study, we propose a novel ferroelectric-based van der Waals heterostructure (CuInP2S6/C7N6) investigate its electronic properties carrier dynamics using first-principles calculations nonadiabatic molecular (NAMD) simulations. The results revealed that incorporation CuInP2S6 significantly modulated structure enabled efficient...

The premature reaction of PbI 2 with organic cations in perovskite (PVK) precursor solutions often leads to compromised film quality. To mitigate this, the ionic liquid (IL) pyridinium trifluoromethanesulfonate is introduced into solution. strong interaction between and promotes formation nucleation clusters, effectively lowering barrier regulating crystallization perovskite, resulting high‐quality, homogeneous PVK films. In situ characterization shows that prenucleation strategy yields...

Ruddlesden‐Popper (RP) quasi‐two‐dimensional (2D) perovskites exhibit enhanced stability compared to their three‐dimensional counterparts due the incorporation of bulky organic spacer cations. However, efficiency is relatively low owing large exciton binding energy and quantum confinement effects associated with these In this work, we developed a diversified cation regulation strategy by adjusting both cations A‐site cations, leading fabrication mixed 4‐fluoro‐phenethylammonium...

The structure of Na₂Mn₃(SO₄)₄shows straight tunnels, occupied by the Na⁺ions, which favour (de)insertion Na⁺ions.

The electronic structures and optoelectronic properties of heterostructure are closely related to the species composed atoms their relative position terminal surface at interface. Here, we proposed a Janus WSSe/β-Te for non-perovskite solar cells with super high power conversion efficiency (PCE). Considering that WSSe β-Te layers can slide relatively, ten possible stacking configurations designed, in which AB AB* most stable stacking. Taking as an example, under dual effect slither stress...

The lattice mismatch, defect, and weak interlayer coupling severely constrain the practical application of van der Waals heterojunctions (vdWHs) in field optoelectronic devices. Here, we introduced 2D ferroelectric (FE) material AgBiP2Se6 to construct defect-free, low lattice-mismatched AgBiP2Se6/MoSe2 with different polariton directions (I, II, III). layer can provide an excellent FE electric enhance stiffness. larger interlay stiffness reduces probability electron–phonon scattering then...

In this paper various structural possibilities for AlnO neutral and cationic isomers were investigated by using the B3LYP/6-311G(3df) method. Calculations of predicted existence a number previously unknown isomers. The stabilities (n = 2−7) clusters with even n are greater than those odd n, however ions have opposite odd–even alternation. mass spectra observations Al17O+ Al19O+ support our theoretical predictions on their stabilities.

The crystals of the title compound have been grown in molten salt media. Single-crystal X-ray diffraction experiment revealed that crystallizes an orthorhombic space group Pbcn (no. 60) with cell parameters: a = 5.1023(10) Å, b 19.717(4) c 12.557(3) and Z 4. structure Li5CsMn(P2O7)2 consists one-dimensional manganese pyrophosphate chains [MnP4O14]∞ interleaved Cs(+) Li(+) cations. A pseudo-two-dimensional layer [CsMnP4O14]∞ parallel to ab plane is made up Cs-O polyhedra through sharing...

As the Internet of Things(IoT) and its intelligent applications continue to proliferate, forthcoming 6G networks will confront dual challenge heightened communication computing capacity demands. To address this, D2D collaborative is being explored. However, current ignores integrity communication. For a single-task device, offloading operations intertwine communication, internal coupling causes due parallel executed between local offloading. In addition, external arises among devices...

This paper investigates the geometrical structures and relative stabilities of neutral AlSn(n = 2–9) using density functional theory. Structural optimisation frequency analysis are performed at B3LYP/6–311G(d) level. The ground state AlSn show that sulfur atoms prefer not only to evenly distribute on both sides aluminum atom but also form stable in clusters. pure Sn fundamentally changed due doping Al atom. fragmentation energies second-order energy differences calculated discussed. Among...