It is well established that a number of techniques, including applied electric fields, interfacial engineering, structural torsion, and doping, can modulate the geometric electronic structures materials, thereby enhancing their photoelectronic properties in two-dimensional (2D) halide perovskites. Among these strategies, doping has proven to be an extremely effective approach; however, precise mechanisms underlying this effect remain elusive. Herein, we systematically investigated how...

Controllable operation between different magnetic topological states, such as skyrmions and bimerons, which share the same charge but exhibit distinct properties, has garnered extensive attention due to their potential applications in future high-density memory technologies. However, remarkable origin mechanisms (e.g., in-plane out-of-plane easy axis) make effective control of switching a huge challenge. Based on first-principles calculations, we explore 2D RuClBr/Ga2S3 van der Waals...

Exploring magnetoelectric coupling properties in multiferroic materials is scientifically intriguing and of great technical importance nanoscale devices. In this work, the behaviors two-dimensional (2D) heterostructure (HS), NiCl2/Ga2S3, are explored using density functional theory calculations. Our results show that NiCl2/Ga2S3 HS remains ferromagnetic (FM) state both ferroelectric (FE) polarization states, with magnetic easy axis lying close to xoz plane Ga2S3-P↓ aligning along eclipsed z...

Atomically precise nanoclusters, distinguished by their unique nuclearity- and structure-dependent properties, hold great promise for applications of energy conversion electronic transport. However, the relationship between ligands properties remains a mystery yet to be unrevealed. Here, influence on structures, optical excited-state dynamics, transport behavior Re12S16 dimer clusters with different is explored using density functional theory combined time-domain nonadiabatic molecular...

To achieve efficient conversion and avoid loss of solar energy, ultrafast charge separation slow electron–hole recombination are desired. Combining time-dependent density functional theory (TD-DFT) with nonadiabatic molecular dynamics, Au9(PH3)8/MoS2, as a prototype for zero-dimensional/two-dimensional (0D/2D) heterojunction, has been demonstrated to present excellent light absorption capacity effective characteristics. In the photoexcitation Au9(PH3)8 nanocluster drives an electron transfer...

Heteroatom substitution of gold nanoclusters enables precise tuning their physicochemical properties at the single-atom level, which has a significant impact on applications related to excited states including photovoltaics, photocatalysis and photo-luminescence. To this end, understanding effect metal exchange structures, electronic photoexcited dynamic behavior is imperative. Combining density functional theory with time-domain nonadiabatic molecular dynamics simulations, herein we...

Ultrafast charge separation and slower electron–hole recombination in semiconductor materials are essential for photocatalyst photovoltaic applications. By combining time-dependent density functional theory (TD-DFT) with nonadiabatic molecular dynamics (NAMD), MoSSe WSSe lateral vertical heterostructures type-II band alignments show excellent optical capture capability effective properties. The electron hole transfers the heterostructure occur 544 fs 2 ps, respectively, heterostructure, 103...

Density functional theory and its time-dependent extension are employed to investigate the intermolecular hydrogen-bonding- (Inter-HB-) induced fluorescence enhancement of benzaldehydes. The quenching mechanism benzaldehydes in chloroform is attributed low energy gap between lowest ππ* nπ* states at Franck–Condon (FC) point conical interaction states. Inter-HB aldehyde group methanol can considerably increase FC point, this type hydrogen bond strengthened excited state, thereby precluding...

Thiolate-protected gold nanoclusters, with unique nuclearity- and structure-dependent properties, have been extensively used in energy conversion catalysis; however, the mystery between kernel structures properties remains to be revealed. Here, influence of core packing on electronic structure, vibrational excited-state dynamics four nanoclusters various is explored using density functional theory combined time-domain nonadiabatic molecular simulations. We elucidate correlation geometrical...

The electrocatalytic process of nitrogen reduction reactions (NRR) offers a promising approach towards achieving sustainable ammonia production, acting as an environmentally friendly replacement for the conventional Haber-Bosch method. Density functional theory calculations have been utilized to design and investigate set catalysts known triple-atom (TACs) electrochemical NRR, which are supported on graphite-C3N3 nanosheets. Herein, we systematically evaluated these TACs using stringent...

C 80 and Sc 3 N@ I h –C can be used as building blocks to assemble stable 2D lattices. These materials possess desired physical properties, including unique electronic band structures, appreciable carrier mobility, strong optical absorption, anisotropic behavior.

Developing two-dimensional valleytronic materials with spin-valley coupling attracts great interest in the field of valleytronics and spintronics devices. Here, starting from a tight-binding model based on colorful triangle lattice, we suggest that valley polarization can be realized monolayer ${\mathrm{Ti}}_{3}{X}_{3}{Y}_{2}$ ($X$ = S, Se; $Y$ Se, Te) by using first-principles calculations. Our results show proposed exhibits intrinsic ferrovalley large polarization, derived time-reversal...

Nuclear quantum effects (NQEs) play a crucial role in hydrogen-bonded systems due to tunneling and proton fluctuation. Our understanding of how NQEs affect microstructures mainly focuses on bulk phases liquids solids but remains deficient for water clusters, including their hydrogen nuclei, configurations, temperature dependence. Here, we conducted ab initio molecular dynamics (MD) path integral MD simulations investigate the influence structural properties protonated clusters H+(H2O)n (n =...

Currently, two-dimensional (2D) ferromagnetic (FM) materials have become one type of promising spintronic devices. However, the practical applications 2D FM are severely hampered by low Curie temperature (TC), which emphasizes urgent need to design high-temperature ferromagnets. Herein, we predict two stable Kagome-latticed Ti3X4 (X = S or Se) monolayers using first-principles calculations and investigate their stability, electronic structures, magnetism. The Ti3S4 monolayer is a robust...

Understanding the excited state behavior of isomeric structures thiolate-protected gold nanoclusters is still a challenging task. In this paper, based on grand unified model and ring for describing nanoclusters, we have predicted four isomers Au24(SR)16nanoclusters. Density functional theory calculations show that total energy one 0.1 eV lower in than previously crystallized isomer. The nonradiative relaxation dynamics simulations Au24(SH)16isomers are performed to reveal effects structural...

Abstract Ligand-protected gold (Au) nanoclusters (NCs) are fascinating for catalytic applications due to their unique electronic structure and activity endowed by quantum size effects. The identification of the number ligands in NCs not only determines behavior active sites, but also directly affects stability. Therefore, establishing a physical picture including on surface NCs, geometric structure, thermodynamic stability is crucial balancing performance. Combined with density functional...

Understanding the compressive behavior of ammonia ice is an enduring topic due to its salient implications in planetology and origin life as well applications agriculture industry. Currently, most stable crystal structures with increasing pressure have been determined be P213, P212121, Pma2, Pca21, P21/m Pnma, respectively. Taking these six for consideration, pressure-induced structural electronic was systematically investigated using density functional theory calculations. According our...

Heterojunctions formed by polyoxometalates and 2D materials draw attention owing to their remarkable photoelectric catalytic properties. However, the intrinsic mechanisms of regulating heterojunction properties are unclear. Herein, we constructed two types heterojunctions integrating (Keggin-type H

Manipulating the symmetry of fullerene-based low-dimensional materials is crucial to development electronic devices and modern nonvolatile memories. However, there have been few reports on studying physicochemical properties fullerene its derivatives by controlling symmetries. Herein, we demonstrate ferroelectricity in Sc3N@Ih-C80-Pd/Pt adducts with relatively strong spontaneous polarization. Polarization originates from subtle molecular interactions between Sc3N@Ih-C80 Pd/Pt atoms, breaking...