相关论文: The unexpected magnetism in 2D group-IV-doped GaN …

A comprehensive first-principles study of the energetics, electronic and magnetic properties of Co-doped GaN(0001) thin films are presented and the effect of surface structure on the magnetic coupling between Co atoms is demonstrated. It is…

In this paper we present a thorough first-principles based density functional theory study of the structural stability, electronic, magnetic, and optical properties of pristine and doped gallium phosphide (GaP) monolayers. The pristine GaP…

SnSe monolayer with orthorhombic Pnma GeS structure is an important two-dimensional (2D) indirect band gap material at room temperature. Based on first-principles density functional theory calculations, we present systematic studies on the…

We systematically investigated the effects of charge doping and strain on monolayer Fe$_3$GaTe$_2$, and proposed three new novel two-dimensional magnetic materials: monolayer Fe$_3$GaX$_2$ (X=I, Br, Sb). We found that both strain and charge…

In this present study, we systematically investigated the structural, electronic, optical and transport properties of pristine and group II, group IVa doped GaS monolayers using density functional theory (DFT). The strong formation energy…

In order to study the novel gas detection or sensing applications of gallium nitride monolayer (GaN-ML), we mainly focused on the structural, energetic, electronic and magnetic properties of toxic gas molecules (CO, NO) adsorbed on…

Understanding the magnetic properties of the various Mn doping configurations that can be encountered in $2H$-MoS$_2$ monolayer could be beneficial for its use in spintronics. Using density functional theory plus Hubbard U (DFT$+$U)…

Layered tin monoxide (SnO) offers an exciting two-dimensional (2D) semiconducting system with great technological potential for next-generation electronics and photocatalytic applications. Using a combination of first-principles simulations…

We report accurate energetics of defects introduced in GaN on doping with divalent metals, focussing on the technologically important case of Mg doping, using a model which takes into consideration both the effect of hole localisation and…

The percentage of substitutional doping of magnetic atoms (Mn) in group-IV-based dilute magnetic semiconductors (DMS) can be increased by co-doping with another conventional electronic dopant (e-dopant) [Zhu et al., Phys. Rev. Lett. 100,…

Fe$_{3}$Ga$_{4}$ displays a complex magnetic phase diagram that is sensitive and tunable with both electronic and crystallographic structure changes. In order to explore this tunability, vanadium-doped (Fe$_{1-x}$V$_{x}$)$_{3}$Ga$_{4}$ has…

Mn doped semiconductors are extremely interesting systems due to their novel magnetic properties suitable for the spintronics applications. It has been shown recently by both theory and experiment that Mn doped GaN systems have a very high…

The magnetic and electrical properties of nitrogen doped diamond system have been studied within the framework of a density functional theoretical approach. Spin-polarised calculations reveal that only the nitrogen doped system with…

Mn doping of group-IV semiconductors (Si/Ge) is achieved by embedding a thin Mn-film as a {\delta}-doped layer in group-IV matrix. The Mn-layer consists of a dense layer of monoatomic Mn-wires, which are oriented perpendicular to the…

While most calculations on the properties of the ferromagnetic semiconductor GaAs:Mn have focussed on isolated Mn substituting the Ga site (Mn$_{Ga}$), we investigate here whether alternate lattice sites are favored and what the magnetic…

Theoretical work has suggested that monolayer MoS2 doped with Mn should behave as a two-dimensional dilute magnetic semiconductor, which would open up possibilities for spintronic applications, device physics, and novel ground states. The…

In this paper, the structural, electronic and magnetic properties of Zinc-blende Ga1-xVxSb compounds, with x from dilute doping situation to extreme doping limiting, were systematically investigated by first-principles calculations. V atoms…

Magnetisms in $p$-type monolayer GaX (X=S,Se) is investigated by performing density-functional calculations. Due to the large density of states near the valence band edge, these monolayer semiconductors are ferromagnetic within a small…

In this letter, the effect of four types of defects (ONout, ONin, VNout and VNin) on the structural, electronic and magnetic properties of MoSi2N4 monolayer were investigated using first-principles calculations. The calculated results…

The electrical, magnetic, thermal and optical characteristics of Gallium (Ga) doped silicene are investigated using density functional theory (DFT). The effect of doping is studied by tuning dopant concentrations as well as examining varied…