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.

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.

Designing doping strategy in arsenene monolayer for spintronic and optoelectronic applications: a case study of germanium and nitrogen as dopants.

In this work, the structural, electronic, and magnetic properties of arsenene monolayer doped with germanium (Ge) and nitrogen (N) atoms are investigated using density functional theory calculations. Pristine monolayer is dynamically stable and it possesses a wide indirect band gap. Ge doping induces magnetic semiconductor (MS) nature generated by the semiconductor behavior in both spin channels with significant spin asymmetry around the Fermi level.

Tuning MoSO monolayer properties for optoelectronic and spintronic applications: effect of external strain, vacancies and doping.

Since the successful synthesis of the MoSSe monolayer, two-dimensional (2D) Janus materials have attracted huge attention from researchers. In this work, the MoSO monolayer with tunable electronic and magnetic properties is comprehensively investigated using first-principles calculations based on density functional theory (DFT). The pristine MoSO single layer is an indirect gap semiconductor with energy gap of 1.

Ferromagnetic half-metallicity of the cubic NaMgO perovskite: from bulk to (001) surfaces.

Exploration of new half-metallic materials for spintronic applications has drawn great attention from researchers. In this work, we investigate the structural, electronic, and magnetic properties of the NaMgO perovskite in the bulk and (001) surface conformations. The results show the half-metallic nature of bulk NaMgO generated by insulator spin-up channels with a large band gap of 6.

Optical absorption spectra of Xene and Xane (Xsilic, german, stan).

We study optical absorption spectra of Xene and Xane (X = silic, german, stan). The results show that the optical absorption spectra of Xenes are dominated by a sharp peak near the origin due to direct interband transitions near thepoint of the Brillouin zone. Meanwhile, the optical absorption spectra of Xanes are characterized by an excitonic peak.

Nitrogen doping and oxygen vacancy effects on the fundamental properties of BeO monolayer: a DFT study.

In practice, modifying the fundamental properties of low-dimensional materials should be realized before incorporating them into nanoscale devices. In this paper, we systematically investigate the nitrogen (N) doping and oxygen vacancy (OV) effects on the electronic and magnetic properties of the beryllium oxide (BeO) monolayer using first-principles calculations. Pristine BeO single layer is a non-magnetic insulator with an indirect-Γ gap of 5.

N-type and p-type molecular doping on monolayer MoS.

Monolayer MoS has attracted much attention due to its high on/off current ratio, transparency, and suitability for optoelectronic devices. Surface doping by molecular adsorption has proven to be an effective method to facilitate the usage of MoS. However, there are no works available to systematically clarify the effects of the adsorption of FTCNQ, PTCDA, and tetracene on the electronic and optical properties of the material.