Recent experiments revealed that monolayer α-RuCl3 can be obtained by a chemical exfoliation method and or restacking of nanosheets manipulate the magnetic properties materials. In this paper, electronic an are investigated combining first-principles calculations Monte Carlo simulations. From calculations, we found spin configuration FM corresponds to ground state for α-RuCl3, however, other excited zigzag oriented has energy 5 meV per atom higher than state. The band gap is 3 using PBE...

This paper reveals how the electronic structure, magnetic and topological phase of two-dimensional (2D), single-layer structures bismuth are modified by point defects. We first showed that a free-standing, single-layer, hexagonal structure bismuth, named h-bismuthene, exhibits nontrivial band topology. then investigated interactions between single foreign adatoms bismuthene structures, which comprise stability, bonding, structures. Localized states in diverse locations gap resonant continua...

We investigated the effects of chemical/substitutional doping, hydrogenation, and anti-site vacancy defects on atomic, optoelectronic magnetic properties AlN GaN monolayers. Upon doping selected atoms, monolayers can acquire properties, their fundamental band gaps are modified by localized gap states. Spin-polarized states broaden into bands at patterned coverage adatoms, whereby half-metallic or semiconducting be attained. Specific adatoms adsorbed to Ga atoms break nearest vertical Ga-N...

In this manuscript, we have carried out a combined study of density functional theory and Monte Carlo (MC) simulations for thorough examination single-layer (SL) Ti2B structure. On the basis first-principles, spin-polarized calculations, showed that free standing SL-Ti2B structure is dynamically thermally stable. The atomic structure, phonon spectrum, electronic magnetic properties are analyzed. order to determine ground state, optimized four types spin oriented configurations, namely...

The electronic and magnetic properties of a material can be altered by strain engineering. We elucidate the dependence in α-RuCl3 monolayer varying biaxial in-plane tensile from 1% to 8%. ground state evolves antiferromagnetic zigzag (AFM-ZZ) configuration ferromagnetic (FM) under higher than 2%. In strain-free state, FM has direct bandgap 0.54 eV, AFM-ZZ an indirect 0.73 eV. energy undergoes change variation strain. Furthermore, detailed Monte Carlo simulation been implemented investigate...

First-principles density functional theory, combined with the Monte Carlo method, predicts that ${\mathrm{Fe}}_{2}{\mathrm{B}}_{2}$ monolayer of MBene family has a stable columnar antiferromagnetic (AFM) ground state. Below critical temperature, ${T}_{c}=115$ K in equilibrium, spins rotate by same amount every other column Fe atoms, but they retain direction column. Under applied tensile strains, ${T}_{c}$ and order parameter can increase nonmonotonically. The onset result transition from...

We have studied the structural stability of monolayer and bilayer arsenene (As) in buckled (b) washboard (w) phases with diffusion quantum Monte Carlo (DMC) density functional theory (DFT) calculations. DMC yields cohesive energies 2.826(2) eV/atom for b-As 2.792(3) w-As. In case As, DFT predict that AA-stacking is more stable form b-As, while AB most The layer-layer binding b-As-AA w-As-AB are 30(1) 53(1) meV/atom, respectively. interlayer separations were estimated at 3.521(1) Å 3.145(1)...

Despite its strong N2 molecule, recent studies have shown that nitrogen, the lightest group V element, remains stable in free-standing, single-layer buckled honeycomb structure with two-dimensional (2D) hexagonal lattice. This is called nitrogene and predicted to be a nonmagnetic, wide band gap semiconductor or insulator. In this paper, we investigated formation of single vacancy, as well adsorption selected adatoms molecules on 2D nitrogene, using supercell method within density functional...

In this paper, we characterize amino acids and nucleic acid bases (nucleobases), such as glutamine, histidine, tyrosine, adenine, guanine, cytosine, thymine, examine their interaction with bare, well gold cluster Ti adatom covered, black phosphorene (α-P) monolayers using density functional theory. The binding of these nucleobases to the bare α-P monolayer is realized generally through weak van der Waals comprises only a small amount charge exchange. Accordingly, electronic energy structures...

Structural and electronic properties of the newly synthesized dihafnium sulfide (Hf 2 S) monolayer were investigated in this study.

Recently, monolayer and few layers of trigonal phases zirconium disulfide (T-ZrS) sheets were obtained experimentally on hexagonal boron nitride using an evaporation technique. On the basis these previous results, we report structural electronic properties armchair nanoribbons (ANRs) zigzag (ZNRs) T-ZrS by means density functional theory. According to our both ANRs ZNRs are nonmagnetic semiconductors similar a two-dimensional monolayer. The semiconducting character is not altered termination...

In this paper we investigate the interaction between a pristine blue phosphorene monolayer and selected organic molecules like amino acids nucleic acid bases. These are bound to substrate by weak van der Waals leading their physisorption. When isolated, they tend orient themselves parallel surface located in flat minima with very low libration frequencies; thus electronic structures of physisorbed not affected except for relative shifts. Even though regular self-assembly these on cannot be...

We have determined the stable structures of Au Cu n , 2 3 and x 8-x clusters. It has been observed that systems two-dimensional (2D) up to six atoms they become three-dimensional (3D) afterwards. clusters favor 3D till 7 1 cluster. found a lowest energy isomer 6 from literature. Bond lengths, binding energies, density states (DOS), highest occupied molecular orbital–lowest unoccupied orbital (HOMO-LUMO) gaps, ionization potential (IP) electron affinity (EA) calculated for these using first...

Atomistic exploration and electronic modification of 2D materials have been a central focus research since the breakthrough graphene. In present study, we introduce reveal structure, stability features novel RhX3 (X: Cl, Br, I) monolayer systems within framework density functional theory. Phonon dispersion spectra equilibrium molecular dynamics calculations confirm phases studied at room elevated temperatures. The structures are slightly modified because thermal excitations maintain their...

In this study, we investigate the adsorption properties of Fe, Co, Ni, Cu, Zn, In, Tl, Ar atoms on hexagonal boron phosphide monolayer (h-BP) using density functional theory within both GGA and LDA functionals. Bare h-BP is a direct gap semiconductor with planar structure. The exhibits large variety electronic like semiconducting, metallic, half-metallic states. Fe- Ni-adsorbed h-BPs show semiconducting character decreased band gaps. Ni atom strongly adsorbed surface giving largest energy...