Antiferromagnetic semiconductor nature in a GeS monolayer doped with Mn and Fe transition metals.

The absence of intrinsic magnetism in two-dimensional (2D) materials demands functionalization as necessary for broadening their applications. In this work, doping with transition metals (Mn and Fe) is proposed to modify the electronic and magnetic properties of a GeS monolayer. A pristine monolayer is an indirect gap semiconductor with an energy gap of 0.

A systematic study of TMO (TM = V, Cr, Mn, and Fe; = 3 and 6) clusters embedded in a PtS monolayer.

Doping-based magnetism engineering is an effective approach to synthesize new multifunctional two-dimensional (2D) materials from their non-magnetic counterparts. In this work, doping with TMO clusters (TM = V, Cr, Mn, and Fe; = 3 and 6) is proposed to induce feature-rich electronic and magnetic properties in a PtS monolayer. The pristine monolayer is a non-magnetic semiconductor with an indirect energy gap of 1.

Atomic-scale description of 2D Janus MoSO and MoSeO formation: oxidation patterns and band-gap engineering.

Transition metal dichalcogenides (TMDs) have attracted attention due to their broad-ranging physical properties. Their semiconducting characteristics make them attractive for nanotechnology applications. In particular, molybdenum disulfide (MoS) and molybdenum diselenide (MoSe) possess direct band gaps of 1.

Correction: Novel germanene-arsenene and germanene-antimonene lateral heterostructures: interline-dependent electronic and magnetic properties.

Correction for 'Novel germanene-arsenene and germanene-antimonene lateral heterostructures: interline-dependent electronic and magnetic properties' by Chu Viet Ha , , 2023, , 14502-14510, https://doi.org/10.1039/d3cp00828b.

Controlling the electronic and magnetic properties of the GeAs monolayer by generating Ge vacancies and doping with transition-metal atoms.

Controlling the electronic and magnetic properties of two-dimensional (2D) materials is a key step to make new multifunctional candidates for practical applications. In this work, defects and doping with transition metals (TMs = V, Cr, Mn, and Fe) at Ge sublattices are proposed in order to develop novel features in the hexagonal germanium arsenide (GeAs) monolayer. The pristine GeAs monolayer is a non-magnetic indirect gap semiconductor with an energy gap of 1.

Antiferromagnetism in GaS monolayer doped with TM-TM atom pairs (TM = V, Cr, Mn, and Fe).

In this work, structural modification at Ga sites of the gallium sulfide (GaS) monolayer is explored to create new two-dimensional (2D) materials towards spintronic applications. GaS monolayer is a non-magnetic indirect-gap semiconductor material with an energy gap of 2.38 (3.

A systematic investigation of chromium and vanadium impurities in a Janus GaSO monolayer towards spintronic applications.

Transition metals (TMs) have been employed as efficient sources of magnetism in non-magnetic two-dimensional (2D) materials. In this work, doping with chromium (Cr) and vanadium (V) is proposed to induce feature-rich electronic and magnetic properties in a Janus GaSO monolayer towards spintronic applications. The GaSO monolayer is a 2D semiconductor material with an energy gap of 1.

Vacancy-and doping-mediated electronic and magnetic properties of PtSSe monolayer towards optoelectronic and spintronic applications.

Developing new multifunctional two-dimensional (2D) materials with two or more functions has been one of the main tasks of materials scientists. In this work, defect engineering is explored to functionalize PtSSe monolayer with feature-rich electronic and magnetic properties. Pristine monolayer is a non-magnetic semiconductor 2D material with a band gap of 1.

Adsorption effects of acetone and acetonitrile on defected penta-PdSe nanoribbons: a DFT study.

Using DFT calculations, the structural and electronic properties of the ZZ7 p-PdSe nanoribbons (ZZ7) with the four kinds of vacancy defects, including ZZ7-V, ZZ7-V, ZZ7-V, and ZZ7-V are studied, in which their stability, diverse geometries, and altered electronic properties are determined through the formation energies, optimal structural parameters, electronic band structures, and DOSs. Specifically, the formation energies of all studied systems show significant negative values around -3.9 eV, evidencing their good thermal stability.

Rich essential properties of silicon-substituted graphene nanoribbons: a comprehensive computational study.

The diverse structural, electronic, and magnetic properties of silicon (Si)-substituted armchair and zigzag graphene nanoribbons (AGNRs and ZGNRs) were investigated using spin-polarized density functional theory (DFT) calculations. Pristine AGNRs belong to a nonmagnetic semiconductor with a direct bandgap of 1.63/1.

n/p-Doping in a buckled honeycomb InAs monolayer using IVA-group impurities.

In this work, the effects of n/p-doping on the electronic and magnetic properties of a low-buckled honeycomb InAs monolayer are investigated using first-principles calculations. Herein, IVA-group atoms (C, Si, Ge, Sn, and Pb) are selected as impurities for n-doping in the In sublattice and p-doping in the As sublattice. The pristine monolayer is a semiconductor with a band gap of 0.

Realizing new 2D spintronic materials from the non-magnetic 1T-PdO monolayer through vacancy defects and doping.

In this work, vacancy- and doping-based magnetism engineering in a non-magnetic 1T-PdO monolayer is explored in order to realize new two-dimensional (2D) spintronic materials. The pristine monolayer is an indirect gap semiconductor with a band gap of 1.45 (3.

Electronic and magnetic properties of GeS monolayer effected by point defects and doping.

In this work, defect engineering and doping are proposed to effectively functionalize a germanium sulfide (GeS) mononolayer. With a buckled hexagonal structure, the good dynamical and thermal stability of the GeS monolayer is confirmed. PBE(HSE06)-based calculations assert the indirect gap semiconductor nature of this two-dimensional (2D) material with a relatively large band gap of 2.

Modifying the electronic and magnetic properties of the scandium nitride semiconductor monolayer vacancies and doping.

In this work, the effects of vacancies and doping on the electronic and magnetic properties of the stable scandium nitride (ScN) monolayer are investigated using first-principles calculations. The pristine monolayer is a two-dimensional (2D) indirect-gap semiconductor material with an energy gap of 1.59(2.

Two-dimensional antiferromagnetic nodal-line semimetal and spin Hall effect in MnC.

Nodal-line semimetals, characterized by Dirac-like crossings along one dimensional-space lines, represent a unique class of topological materials. In this study, we investigate the intriguing properties of room-temperature antiferromagneticMnC4and its nodal-line features both with and without spin-orbit coupling (SOC). In the absence of SOC, we identify a doubly degenerate Dirac-nodal line, robustly protected by a combination of time-reversal, mirror, and partial-translation symmetries.

First-principles study of indium nitride monolayers doped with alkaline earth metals.

Element doping has been widely employed to modify the ground state properties of two-dimensional (2D) materials. In this work, the effects of doping with alkaline earth metals (AEMs) on the structural, electronic, and magnetic properties of indium nitride (InN) monolayers are investigated using first-principles calculations based on density functional theory. In a graphene-like honeycomb structure, the InN monolayer possesses good dynamical and thermal stability, and exhibits an indirect gap semiconductor character with a band gap of 0.

Doping-mediated electronic and magnetic properties of graphene-like ionic NaX (X = F and Cl) monolayers.

In this work, the stability, and electronic and magnetic properties of pristine and doped graphene-like ionic NaX (X = F and Cl) monolayers are explored using first-principles calculations. The good stability of NaF and NaCl monolayers is confirmed by phonon dispersion curves and molecular dynamics simulations. Electronic structure calculations show their insulator nature with large indirect band gaps of 5.

Surface functionalization of graphene-like boron arsenide monolayer: a first-principles study.

In this work, the effects of hydrogen (H) and oxygen (O) adsorption on the electronic and magnetic properties of graphene-like boron arsenide (BAs) monolayer are investigated using first-principles calculations. Pristine monolayer is a non-magnetic two-dimensional (2D) material, exhibiting direct gap semiconductor character with band gap of 0.75 (1.

Atomic-scale study of TiO-GR nanohybrid formation by ALD: the effect of the gas phase precursor.

In the present work, we report on a theoretical-computational study of the growth mechanism of the TiO-Graphene nanohybrid by atomic layer deposition. Hydroxyl groups (OH) are anchoring sites for interacting with the main ALD titanium precursors (Tetrakis (dimethylamino) Titanium, Titanium Tetrachloride, and Titanium Isopropoxide). Results demonstrate that the chemical nature of the precursor directly affects the reaction mechanism in each ALD growth step.

Semiconductor and topological phases in lateral heterostructures constructed from germanene and AsSb monolayers.

Two-dimensional (2D) heterostructures have attracted a lot of attention due to their novel properties induced by the synergistic effects of the constituent building blocks. In this work, new lateral heterostructures (LHSs) formed by stitching germanene and AsSb monolayers are investigated. First-principles calculations assert the semimetal and semiconductor characters of 2D germanene and AsSb, respectively.

First-principles study of SiC and GeC monolayers with adsorbed non-metal atoms.

Chemical adsorption of non-metal atoms may lead to the emergence of novel features in two-dimensional (2D) materials. In this work, the electronic and magnetic properties of graphene-like XC (X = Si and Ge) monolayers with adsorbed H, O, and F atoms are investigated using spin-polarized first-principles calculations. Deeply negative adsorption energies suggest strong chemical adsorption on XC monolayers.

Novel germanene-arsenene and germanene-antimonene lateral heterostructures: interline-dependent electronic and magnetic properties.

Seamlessly stitching two-dimensional (2D) materials may lead to the emergence of novel properties triggered by the interactions at the interface. In this work, a series of 2D lateral heterostructures (LHSs), namely germanene-arsenene (Ge-As) and germanene-antimonene (Ge-Sb), are investigated using first-principles calculations. The results demonstrate a strong interline-dependence of the electronic and magnetic properties.

Half-metallic and magnetic semiconductor behavior in CdO monolayer induced by acceptor impurities.

In this work, a doping approach is explored as a possible method to induce novel features in the CdO monolayer for spintronic applications. Monolayer CdO is a two-dimensional (2D) non-magnetic semiconductor material with a band gap of 0.82 eV.