First-principles calculations are performed to study the electronic and magnetic properties of VX(2) monolayers (X = S, Se). Our results unveil that exhibit exciting ferromagnetic behavior, offering evidence existence behavior in pristine 2D monolayers. Furthermore, interestingly, both moments strength coupling increase rapidly with increasing isotropic strain from -5% 5% for It is proposed strain-dependent moment related strong ionic-covalent bonds, while ferromagnetism variation arise...

One of the main challenges for advanced metallic nanoparticles (NPs) supported functional perovskite catalysts is simultaneous achievement a high population NPs with uniform distribution as well long-lasting performance. These are also essential requirements optimal electrode used in solid oxide fuel cells and electrolysis (SOFCs SOECs). Herein, we report facile operando manufacture way that crystal reconstruction double under reducing atmosphere can spontaneously lead to formation ordered...

Recently, Cu2(OH)PO4 was found as the first photocatalyst active in near-infrared(NIR) region of solar spectrum (Angew. Chem., Int. Ed., 2013, 52, 4810; Chem. Eng. News, 91, 36), motivating us to explore systemically its photocatalytic mechanism under near-infrared light and how improve tune performance. Herein, electronic structures, effective masses electron hole at energy band edges are theoretically investigated by employing spin-polarized density functional theory calculations. The...

Although there is plenty of research work being done in the field carbon nanotube reinforced composite materials, no special attention has been paid to factors polymer's repeat unit arrangement and conformation. In this paper we use molecular dynamics simulation based on a Condensed-phase Optimized Molecular Potentials for Atomistic Simulation Studies (COMPASS) force study interactions between five types polymers (10, 10) single-walled nanotubes (SWNTs). When interactions, pay different...

Abstract Hydrogen generation via photocatalytic water splitting holds significant potential as a strategy to tackle energy crises and environmental degradation. We investigated the electronic properties of SiP single-walled nanotubes photocatalysts employing HSE06 hybrid density functional along with all-electron Gaussian basis sets. Relative monolayer, band gap nanotube is reduced (e.g., 1.99 eV for (55,0)), nature electron transfer in changes direct which can extend visible light...

It is fundamental to uncover the real adsorption properties of Ag clusters on an AgCl surface and energy transfer mechanisms at interface understand highly active photocatalytic performance stability plasmonic photocatalyst Ag@AgCl. Based density functional theory calculations we provide valuable insights into binding nature surface, where between atoms in cluster plays a decisive role determining most stable configurations. Our results demonstrate that there from metals substrate. The hot...

Employing the first-principles density functional theory approach, we evaluated absorption properties of Ag on both SrO- and TiO2-terminated SrTiO3 (001) surfaces. Calculated grand thermodynamic potentials illustrate that SrO-terminated surfaces have a comparable range stability with one. For single atom adsorption, bonding between O atoms indicates different mechanisms terminations. On SrO-termination, Ag−O bond shows an ionic character while covalent-like upon TiO2-termination. adsorption...

Electronic structure and optical transition of three d1 metallic oxides SrNbO3, SrVO3, CaVO3 are theoretically investigated employing conventional density functional theory partially self-consistent GW calculations. To evaluate the visible light absorption, matrix elements for direct transitions between band edge states studied. Our results indicate that among inversion symmetry structures electron in region can only occur which is ascribed to different parity wave functions due mixing Sr d...

Gamma-GeSe nanotube with visible region absorption, suitable band edge positions and high hole mobility for water splitting.

Formation energies, transition energy levels, and electronic properties of various intrinsic defects in BiNbO4 systems are studied based on the first-principles density-functional theory. Our results indicate that acceptor form easier than donor under O rich condition, while it is opposite Bi condition. Under O-rich vacancies (Bivac) leading to p-type conductivity dominant defects, whereas (Ovac) inducing moderate n-type Bi-rich Among these Ovac a deep donor; contrary, Bivac found be shallow...

The bulk-insulating topological insulators with tunable surface states are necessary for applications in spintronics and quantum computation. Here we present theoretical evidence modulating the achieving insulating bulk solid-solution (Bi(1-x)Sb(x))(2)Te(3). Our results reveal that band inversion occurs (Bi(1-x)Sb(x))(2)Te(3), indicating non-triviality across entire composition range, Dirac point moves upwards till it lies within energy gap accompanying increase of Sb concentration x. In...

Using sunlight to decompose water into hydrogen and oxygen is one of the most important ways solve current global environmental issues energy problems. In this paper, we use density functional theory predict photocatalytic performance Janus Ga2SSe nanotubes (JGSSe NTs) for first time. The result shows that small formation strain ensure stability nanotubes. Compared with monolayers, visible light absorption range JGSSe NTs wider, large radius (>26.60 A) all meet hydrolysis potential....

Abstract Bi 12 M x O 20± δ (hereafter BMO; M=Ti, Si, Ge) materials, which have been used as ferroelectric actuators, capacitors, and dielectric photorefractive attracted attention photocatalysts exhibit high photocatalytic activities in many reactions. However, seldom has work performed on the geometric electronic properties of BMO structures little is known about effect alkaline earth metal (AE) doping them. In this study, pure AE‐doped are investigated systematically for first time by...

The modulation of strain on the electronic properties ZnO:P is investigated by density functional theory calculations. variation formation energy (E(f)) and band structure with strains ranging from -0.1 to 0.1 are considered. Although both conduction minimum (CBM) valence maximum ZnO antibonding states, CBM more sensitive strain, reducing gap an increase in strain. P-substituted O (PO) defects show poor p-type conductivity due a smaller E(f) lower lying acceptor levels as consequence lattice...

In the present work, we investigated geometric, electronic, and photocatalytic properties of g-C3N4single-walled nanotube (SWCNNTs) g-C3N4double-walled nanotubes (DWCNNTs). The negative strain energy indicates that SWCNNTs have a stable structure, while most combination in DWCNNT is (6, 0)@(12, 0). band gaps (n, 0) increase (n,n) decrease as diameter increase. Moreover, calculated ability water splitting, valance maximum are much lower than monolayer, indicating better oxidation capacity...

On the basis of density-functional theory and all-electron numerical set, 20 stable isomers Fe3C2 cluster are found through optimization calculations frequency analysis from 108 initial structures. A nonplanar Cs structure with nonet spin multiplicity 482.978 kcal/mol binding energy is as candidate global minimum geometry cluster. The energies, gaps between highest occupied molecular orbital lowest unoccupied orbital, magnetic moments all reported. relationship properties geometrical...