Electronic, magnetic and optical properties of MnPX${}_3$ (X = S, Se) monolayers with and without chalcogen defects: A first-principle study

Abstract

Based on density functional theory (DFT), we performed first-principle studies on the electronic structure, magnetic state and optical properties of two-dimensional (2D) transition-metal phosphorous trichalcogenide MnPX${}_3$ (X=S and Se). The calculated interlayer cleavage energies of MnPX${}_3$ monolayers indicate the energetic possibility to be exfoliated from bulk phase, with good dynamical stability confirmed by the absence of the imaginary contributions in the phonon spectra. MnPX${}_3$ monolayers are both Néel antiferromagnetic (AFM) semiconductors with direct band gaps falling into the visible optical spectrum. Magnetic interaction parameters were extracted within the Heisenberg model to investigate the origin of the AFM state. Three in-plane magnetic exchange parameters play important role in the robust AFM configuration of Mn ions. The Néel temperatures ($T_{\mathrm{N}}$) were estimated by means of Monte Carlo simulations, obtaining the theoretical $T_{\mathrm{N}}$ of $103$\,K and $80$\,K for 2D MnPS${}_3$ and MnPSe${}_3$, respectively. With high spin state, Mn ions arranged in honeycomb lattices, the spin-degenerated band structures exhibit valley polarisation and was investigated in different biaxial in-plain strains, considering the spin-orbital coupling (SOC). 2D MnPX${}_3$ monolayers show excellent performance on the optical properties, and the absorption spectra were discussed in detail to find the transition mechanism. Different amount and configuration of chalcogen vacancy were introduced into the MnPX${}_3$ monolayers, and it is found that the electronic structures are heavily affected depending on the vacancy geometric structure, leading to different magnetic state and absorption spectra of defected MnPX${}_3$ systems.

References in corpus (2)

• Coupling the valley degree of freedom to antiferromagnetic order
• Tunneling transport of mono- and few-layers magnetic van der Waals MnPS${}_3$

Cited by in corpus (20)

• Giant modulation of optical nonlinearity by Floquet engineering
• Magnon-phonon hybridization in quasi-2D antiferromagnet MnPSe${}_3$
• Limited ferromagnetic interactions in monolayers of MPS${}_3$ (M=Mn, Ni)
• Magnetic exchange interactions in the van der Waals layered antiferromagnet MnPSe3
• Correlations in the Electronic Structure of van der Waals NiPS${}_3$ Crystals: An X-Ray Absorption and Resonant Photoelectron Spectroscopy Study
• Large exciton binding energies in MnPS${}_3$ as a case study of vdW layered magnet
• Proximity effects in graphene on monolayers of transition-metal phosphorus trichalcogenides MPX${}_3$
• Dirac fermions in half-metallic ferromagnetic mixed Cr${}_{1\text{-}x}$M${}_x$PSe${}_3$ monolayers
• Adsorption of water molecules on pristine and defective NiPX${}_3$ (X: S, Se) monolayers
• Realization of the electric-field driven "one-material"-based magnetic tunnel junction using van der Waals antiferromagnetic MnPX3 (X: S, Se)
• Electronic Correlations in Multiferroic van der Waals CuCrP${}_2$S6: Insights From X-Ray Spectroscopy and DFT
• To the synthesis and characterization of layered metal phosphorus triselenides proposed for electrochemical sensing and energy applications
• Adsorption of water on the pristine and defective semiconducting 2D CrPX${}_3$ monolayers (X: S, Se)
• Quantum Anomalous Hall Effect in Perfectly Compensated Collinear Antiferromagnetic Thin Films
• Effect of biquadratic magnetic exchange interaction in the 2D antiferromagnets MPS_3 (M = Mn, Fe, Co, Ni)
• Exchange striction induced thermal Hall effect in van der Waals antiferromagnet MnPS${}_3$
• Engineering Altermagnetism via Layer Shifts and Spin Order in Bilayer MnPS${}_3$
• Topological magnon-polarons in honeycomb antiferromagnets with spin-flop transition
• Electron-beam induced emergence of mesoscopic ordering in layered MnPS${}_3$
• Layered Topological Antiferromagnetic Metal at Room Temperature -- YbMn${}_2$Ge${}_2$