Computational Prediction of the Low‐Temperature Ferromagnetic Semiconducting 2D SiN Monolayer

Abstract

Since the discovery of graphene, 2D materials have captured the minds of scientists because of their attractive and unique electronic properties. In particular, magnetic 2D materials have become a subject of extensive discussions today. Using density functional theory calculations, it is shown that 2D SiN sheet (built out of nonmetallic main group atoms) is a ferromagnetic semiconducting material with a magnetic moment 1 μB per unit cell and an indirect bandgap of 1.55 eV. Calculated phonon spectrum and conducted ab initio molecular dynamics simulation reveal thermal and dynamical stability of the designed material. It is shown that the ferromagnetic state is stable up to 20 K. Magnetism of silicon mononitride can be described by the presence of an unpaired electron located on silicon atoms. The semiconducting and ferromagnetic properties of SiN monolayer open many opportunities for its potential use in spintronic and nanoelectronic devices.

The Theoretical Study of Unexpected Magnetism in 2D Si-Doped AlN

“…The HSE band structure of FM monolayer AlN is shown in Figure 7A, indicating that it is a 2D FM semiconductor with an indirect band gap of 1.556 eV, consistent with previous work [53]. We considered four possible magnetic configurations, including FM, AFM1, AFM2, and AFM3 configurations (Figures 8A-D).…”

σ-Aromaticity in the MoS2 Monolayer

“…AdNDP works within the concept of electron density overlapping. AdNDP, particularly SSAdNDP, was successfully applied as a bonding decoder to many one-dimensional (1D), two-dimensional (2D), and three-dimensional (3D) systems including those with aromatic properties. − Both NBO and AdNDP use the concept of occupation numbers (ONs), which represent the amount of electron density localized on a multicenter bond. The closer these values to 2.0, the more reliable a bonding picture is.…”

Stability, electronic, and optical properties of two‐dimensional phosphoborane

“…To analyze the chemical bonding pattern of the 2D‐B 4 P 2 sheet, the solid‐state adaptive natural density partitioning (SSAdNDP) algorithm was used . Previously it was shown that SSAdNDP is a powerful tool for analyzing chemical bonding in two‐dimensional periodic systems . A plane wave (PW) calculation was performed using 450 eV energy cut off with convergence threshold 10 −6 eV for total energy.…”