An external electric field modifies the electronic structure, charge distribution and energy band gap in heterobilayer of gallium nitride/boron phosphide.

The dynamically stable boron-phosphide/blue-phosphorus heterostructures are a good UV absorber while being transparent in the visible region.

Using first-principles calculations, we demonstrate that hexagonal monolayers of chromium pnictides $\mathrm{Cr}X (X\text{=P},\mathrm{As},\mathrm{Sb})$ are ferromagnetically ordered systems with the Curie temperature well above 300 K. All three found to be dynamically stable, having no anomalies in phonon spectrum. Electronic structure calculations show $\mathrm{Cr}X$ half-metals a wide energy range, which make them perfect spin polarizers and candidates for observing anomalous Hall effect....

Abstract Ultrawide band gap materials have numerous potential applications in deep ultraviolet optoelectronics, as well next-generation high-power and radio frequency electronics. Through the first-principles calculations based on density functional theory calculations, we demonstrate that As 2 O 3 bulk monolayer structures excellent energetic, mechanical, thermal stabilities. The of come two distinct structures, namely st1-As , st2-As . We show bilayer could be mechanically exfoliated from...

Following its synthesis, borophene has drawn noticeable attention due to remarkable intrinsic properties. Understanding and modifying these properties are crucial for implementation of in high-technological applications. In this study, we employed ab initio techniques examine the variation optoelectronic buckled by strain surface functionalization. We find that optical response can be tuned applying compressive/tensile covering with hydrogen fluorine atoms. It is shown variations correlated...

Abstract We study the origin of in-plane ferromagnetism in monolayer VSe 2 focusing on effect charge doping and mechanical strain. start from an anisotropic spin Hamiltonian, estimate its parameters density functional calculations, determine spectrum spin-wave excitations. show that 1T-VSe is characterized by relatively strong on-site Coulomb repulsion ( U ≃ 5 eV), favoring antiferromagnetic ground state, which contradicts experimental observations. calculate magnetic phase diagram as a...

We investigate the effect of charge carrier interaction with surface optical phonons on band properties monolayer black phosphorus induced by polar substrates. develop an analytical method based Lee-Low-Pines theory to calculate spectrum Fr\"ohlich type continuum Hamiltonian in long-wavelength limit. examine modification a gap and renormalization effective masses due substrate-related polaronic effect. Our results show that energy supported is enlarged depending particular substrate...

Two-dimensional magnetic materials are being proposed as building blocks for future spin valves. The authors consider an insulating spacer of blue phosphorus, sandwiched between two hexagonal CrN monolayers, and calculate the lateral spin-dependent transport in heterostructure using density functional theory plus Boltzmann theory. Spin CrN/P/CrN is strongly dependent on doping, well mutual orientation magnetization individual layers, with a resulting magnetoresistance up to 12%.

The realization of Janus MoSSe monolayers has brought two-dimensional (2D), ternary transition metal dichalcogenides (TMDs) into focus. addition a third element can lead to superior properties, hence extensive analyses on the characterization these sophisticated systems are required reveal their full potential. In this study, we examine structural, mechanical, electronic, thermal, and optical properties TiXY (X/Y = S, Se, Te) by using first-principles techniques. common 1T form, 2H phase is...

Achieving tunable magnetism in low-dimensions is an essential step to realize novel spintronic applications. In this manner, two-dimensional transition metal carbides/nitrides (MXenes) with intrinsic have attracted significant interest. study, we extensively examine the structural and magnetic properties of 1T- 2H-Ti2C monolayers by using first-principles techniques. We reveal dynamical stability both phases phonon spectra analysis abinitio molecular dynamics simulations. The ground state...

We have investigated the electronic and finite temperature magnetic properties of germanium carbide (GeC) ferromagnetic chromium nitride (CrN) heterobilayers by using first-principles calculations based on density functional theory with Hubbard U correction an effective anisotropic Heisenberg spin model. The dynamical stability different stacking formations is ensured considering phonon spectra. All patterns show half-metallicity out-of-plane easy-axis ground state. find a high Curie for...

Abstract Since the discovery of superconductivity in twisted bilayer graphene, which initiated field twistronics, Moiré patterns caused by different twisting angles between stacked layers van der Waals 2D materials show unique properties these structures. In present study, we examine band structures at various rotation within Density Functional Theory (DFT) framework to analyze dependence electronic and topological on angle plumbene The results indicate potential for a phase transition...

By using density functional theory (DFT) based first-principles calculations, electronic, vibrational, piezoelectric, and optical properties of monoclinic Janus single-layer ${\mathrm{Ga}}_{2}\mathrm{Te}X$ ($X$ = S or Se) are investigated. The dynamical, mechanical, thermal stability the proposed single layers verified by means phonon bands, stiffness tensor, quantum molecular dynamics simulations. calculated vibrational spectrum reveals either pure coupled branches arising from Ga-Te Ga-$X$...

We present a density functional theory (DFT) based study of two-dimensional phase chromium bismuthate (CrBi), previously unknown material with exceptional magnetic and magnetooptical characteristics. Monolayer CrBi is ferromagnetic metal strong spin-orbit coupling induced by the heavy bismuth atoms, resulting in strongly anisotropic Ising-type ordering Curie temperature estimated to be higher than 300 K. The electronic structure system topologically nontrivial, giving rise nonzero Berry...

We have studied the finite-temperature magnetic phase transition using a combination of first-principles calculations and second-order Holstein-Primakoff approximation anisotropic Heisenberg model for hexagonal $\mathrm{Mn}X$ ($X=\mathrm{N}$, P, As, Sb) monolayers. The monolayers are all half-metal with dynamically thermally stable atomic structures at $T=300$ K. MnN is an out-of-plane easy-axis ferromagnetically ordered monolayer Curie temperature close to room temperature. However, other...

In contrast to the well-defined lattices of various two-dimensional (2D) systems, atomic structure borophene is sensitive growth conditions and type substrate which results in rich polymorphism. By employing ab initio methods, we reveal a thermodynamically stable polymorph without vacancies semiconductor unlike other known boron sheets, form an asymmetric centered-washboard structure. Our indicate that distortion induced due Peierls instability transforms symmetric metallic system into...

On the basis of first-principles calculations, we investigate absorption fluorine and chlorine on ferromagnetic monolayer CrN focusing mechanism spin reorientation. We use density functional theory in combination with Hamiltonian approach to study electronic magnetic properties upon single-side adsorption F Cl atoms. While structure remains half-metallic after functionalization, its preferred axis magnetization is rotated toward in-plane direction due orbital moment suppression. The...