Exploring the ZrXO (X = S and Se) Janus Monolayers for Optoelectronic and Spintronic Applications

Abstract

Recently, 2D Janus structures containing oxygen have attracted great attention from researchers. Herein, the ZrXO (X = S and Se) Janus monolayers are investigated using first‐principles calculations based on the projector augmented wave (PAW). ZrSO and ZrSeO single layers are dynamically and thermally stable, and exhibit the indirect gap semiconductor character with a bandgap of 1.91(2.88) and 1.09 (1.88) eV, respectively, as determined by the standard PBE (hybrid HSE06) functional. The charge transfer process from Zr atom to IVA‐atoms is confirmed by means of the charge density difference and Bader population analysis. Studied 2D materials exhibit good absorption in a wide energy range from visible to ultraviolet regimes with larger absorption coefficient reaching to the order of 105 cm−1. To magnetize the ZrXO monolayers for possible spintronic applications, fluorine (F) and chlorine (Cl) doping is proposed. Significant magnetic properties with total magnetic moments ≈1 μB are obtained. Besides, high spin polarization around the Fermi level is also induced as a result of the feature‐rich half‐metallic or magnetic semiconductor natures. Results presented herein introduce ZrSO and ZrSeO monolayers as prospective 2D materials to be applied high‐performance nano optoelectronic and spintronic devices.