English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

Based on density functional theory (DFT), we performed first-principlestudies on the electronic structure, magnetic state and optical properties oftwo-dimensional (2D) transition-metal phosphorous trichalcogenide MnPX$_3$ (X=Sand Se). The calculated interlayer cleavage energies of MnPX$_3$ monolayersindicate the energetic possibility to be exfoliated from bulk phase, with gooddynamical stability confirmed by the absence of the imaginary contributions inthe phonon spectra. MnPX$_3$ monolayers are both N\'eel antiferromagnetic (AFM)semiconductors with direct band gaps falling into the visible optical spectrum.Magnetic interaction parameters were extracted within the Heisenberg model toinvestigate the origin of the AFM state. Three in-plane magnetic exchangeparameters play important role in the robust AFM configuration of Mn ions. TheN\'eel temperatures ($T_\mathrm{N}$) were estimated by means of Monte Carlosimulations, obtaining the theoretical $T_\mathrm{N}$ of $103$\,K and $80$\,Kfor 2D MnPS$_3$ and MnPSe$_3$, respectively. With high spin state, Mn ionsarranged in honeycomb lattices, the spin-degenerated band structures exhibitvalley polarisation and was investigated in different biaxial in-plain strains,considering the spin-orbital coupling (SOC). 2D MnPX$_3$ monolayers showexcellent performance on the optical properties, and the absorption spectrawere discussed in detail to find the transition mechanism. Different amount andconfiguration of chalcogen vacancy were introduced into the MnPX$_3$monolayers, and it is found that the electronic structures are heavily affecteddepending on the vacancy geometric structure, leading to different magneticstate and absorption spectra of defected MnPX$_3$ systems.

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