Magnetic stability, Fermi surface topology, and spin-correlated dielectric response in monolayer 1T-CrTe.

We have carried out density-functional theory (DFT) calculations to study the magnetic stability of both ferromagnetic (FM) and anti-ferromagnetic (AFM) states in monolayer 1T-CrTe. Our results show that the AFM order is lower in energy and thus is the ground state. By tuning the lattice parameters, the AFM order can transition to the FM order, in good agreement with experimental observation.

Correction: Distinct spin-lattice and spin-phonon interactions in monolayer magnetic CrI.

Correction for 'Distinct spin-lattice and spin-phonon interactions in monolayer magnetic CrI' by Lucas Webster , , 2018, , 23546-23555, https://doi.org/10.1039/C8CP03599G.

Structural Monoclinicity and Its Coupling to Layered Magnetism in Few-Layer CrI.

Using polarization-resolved Raman spectroscopy, we investigate layer number, temperature, and magnetic field dependence of Raman spectra in one- to four-layer CrI. Layer-number-dependent Raman spectra show that in the paramagnetic phase a doubly degenerated E mode of monolayer CrI splits into one A and one B mode in -layer ( > 1) CrI due to the monoclinic stacking. Their energy separation increases in thicker samples until an eventual saturation.

Distinct spin-lattice and spin-phonon interactions in monolayer magnetic CrI.

We apply the density-functional theory to study various phases (including non-magnetic (NM), anti-ferromagnetic (AFM), and ferromagnetic (FM)) in monolayer magnetic chromium triiodide (CrI3), a recently fabricated 2D magnetic material. It is found that: (1) the introduction of magnetism in monolayer CrI3 gives rise to metal-to-semiconductor transition; (2) the electronic band topologies as well as the nature of direct and indirect band gaps in either AFM or FM phases exhibit delicate dependence on the magnetic ordering and spin-orbit coupling; and (3) the phonon modes involving Cr atoms are particularly sensitive to the magnetic ordering, highlighting distinct spin-lattice and spin-phonon coupling in this magnet. First-principles simulations of the Raman spectra demonstrate that both frequencies and intensities of the Raman peaks strongly depend on the magnetic ordering.

Coupling and Stacking Order of ReS2 Atomic Layers Revealed by Ultralow-Frequency Raman Spectroscopy.

We investigate the ultralow-frequency Raman response of atomically thin ReS2, a special type of two-dimensional (2D) semiconductors with unique distorted 1T structure. Bilayer and few-layer ReS2 exhibit rich Raman spectra at frequencies below 50 cm(-1), where a panoply of interlayer shear and breathing modes are observed. The emergence of these interlayer phonon modes indicate that the ReS2 layers are coupled and orderly stacked.

Structural, electronic and vibrational properties of few-layer 2H- and 1T-TaSe2.

Two-dimensional metallic transition metal dichalcogenides (TMDs) are of interest for studying phenomena such as charge-density wave (CDW) and superconductivity. Few-layer tantalum diselenides (TaSe2) are typical metallic TMDs exhibiting rich CDW phase transitions. However, a description of the structural, electronic and vibrational properties for different crystal phases and stacking configurations, essential for interpretation of experiments, is lacking.

Band Gap Characters and Ferromagnetic/Antiferromagnetic Coupling in Group-IV Monolayers Tuned by Chemical Species and Hydrogen Adsorption Configurations.

One-side semihydrogenated monolayers of carbon, silicon, germanium, and their binary compounds with different configurations of hydrogen atoms are investigated by density functional theory. Among three considered configurations, zigzag, other than the most studied chair configuration, is energetically the most favorable structure of one-side semihydrogenation. Upon semihydrogenation, the semimetallic silicene, germanene, and SiGe become semiconductors, while the band gap in semiconducting SiC and GeC is reduced.

Enhanced thermoelectric efficiency via orthogonal electrical and thermal conductances in phosphorene.

Thermoelectric devices that utilize the Seebeck effect convert heat flow into electrical energy and are highly desirable for the development of portable, solid state, passively powered electronic systems. The conversion efficiencies of such devices are quantified by the dimensionless thermoelectric figure of merit (ZT), which is proportional to the ratio of a device's electrical conductance to its thermal conductance. In this paper, a recently fabricated two-dimensional (2D) semiconductor called phosphorene (monolayer black phosphorus) is assessed for its thermoelectric capabilities.

Structural and electronic properties of oxidized graphene.

We have systematically investigated the effect of oxidation on the structural and electronic properties of graphene based on first-principles calculations. Energetically favorable atomic configurations and building blocks are identified, which contain epoxide and hydroxyl groups in close proximity with each other. Different arrangements of these units yield a local-density approximation band gap over a range of a few eV.

First-principles study of the electronic structures of icosahedral TiN (N=13,19,43,55) clusters.

We have studied the electronic structures of icosahedral Ti(N) clusters (N=13, 19, 43, and 55) by using a real-space first-principles cluster method with generalized gradient approximation for exchange-correlation potential. The hexagonal close-packed and fcc close-packed clusters have been studied additionally for comparisons. It is found that the icosahedral structures are the most stable ones except for Ti(43), where fcc close-packed structure is favorable in energy.