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

ABSTRACT: Based on density functional theory (DFT), we performed first-principles studies on the electronic structure, magnetic state and optical properties of two-dimensional (2D) transition-metal phosphorous trichalcogenides MnPX₃ (X = S and Se). The calculated interlayer cleavage energies of the MnPX₃ monolayers indicate the energetic possibility to be exfoliated from the bulk phase, with good dynamical stability confirmed by the absence of imaginary contributions in the phonon spectra. The MnPX₃ 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

SUBMITTER: Yang J 

PROVIDER: S-EPMC9047969 | biostudies-literature | 2020 Jan

REPOSITORIES: biostudies-literature