Electronic, magnetic and optical properties of MnPX₃ (X = S, Se) monolayers with and without chalcogen defects: a first-principles study

Abstract

Relative energy values (ΔE, in eV) as well as lattice parameters (in Å) for 3D MnPX3 (X = S, Se) in different magnetic states obtained with PBE + U + D2.

To the synthesis and characterization of layered metal phosphorus triselenides proposed for electrochemical sensing and energy applications

“…22 are approximately by factor of 2 smaller compared to the experimental values, which appeared in earlier publications [20] and to the values obtained with DFT in the present study. These values are also not consistent with the recently published values for MnPSe 3 [33], which are in good agreement with available experimental data. It is also very confusing, that in Ref.…”

“…will take place at the surface and it is known, that the electronic properties of these compounds strongly depend on the system dimensionality [33]. Secondly, one has to consider presence of defects, which on the one hand are expected to enhance the catalytic activity [34], on the other hand will influence (reduce) the band gap [33].…”

“…will take place at the surface and it is known, that the electronic properties of these compounds strongly depend on the system dimensionality [33]. Secondly, one has to consider presence of defects, which on the one hand are expected to enhance the catalytic activity [34], on the other hand will influence (reduce) the band gap [33]. In the case of electrochemical water splitting, the band edges of the catalysts must straddle the redox potentials of water, which in their turn depend on the pH value [21].…”

Dirac Fermions in Half‐Metallic Ferromagnetic Mixed Cr1−xMxPSe3 Monolayers

“…[ 24 ] According to the recent theoretical studies, most of the 2D MPX 3 monolayers have antiferromagnetic (AFM) arrangement of magnetic moments of transition metal ions in their ground states. [ 25–28 ]…”

“…[24] According to the recent theoretical studies, most of the 2D MPX 3 monolayers have antiferromagnetic (AFM) arrangement of magnetic moments of transition metal ions in their ground states. [25][26][27][28] The magnetic phase transition for the MPX 3 materials to the FM state can be realized through applying stress [25] or modulating the carrier concentration. [29] For instance, it was theoretically shown that by means of applying an external voltage gate 2D MnPX 3 (X = S, Se) can be converted from the AFM semiconducting state into the half-metallic ferromagnetic (HMF) state with T C = 206 K. [29] A further approach to alter the magnetic properties is alloying.…”