The structural, electronic, optical and photocatalytic properties of two-dimensional ZrIN monolayer: A first-principles study

This study presents a comprehensive investigation of the structural stability, electronic and optical properties of two-dimensional ZrIN using first-principles calculations. The stability of two-dimensional (2D) ZrIN was confirmed through investigation of thermodynamic, mechanical, dynamic and thermal criteria. The ZrIN monolayer is predicted to be an indirect bandgap semiconductor with a gap value of 2.28 eV. Notably, it exhibits significant transmittance in the violet region of the visible spectrum. Furthermore, the photocatalytic attributes of 2D ZrIN are examined under varying pH conditions (0 and 7) by assessing band edge positions. The efficacy of ZrIN in electrocatalytic water decomposition is confirmed through simulations of the oxygen evolution reaction (OER) and hydrogen evolution reaction (HER). The influence of mechanical strain on the band structure and photocatalytic performance is also investigated. It is observed that compressive strain restricts the photocatalytic operational range of the ZrIN monolayer, while tensile strain broadens this range. Nevertheless, excessive tensile strain leads to a reduction in the effective catalytic operational region. These results offer valuable insights into the potential applications of 2D ZrIN in optoelectronics and catalysis. •2D ZrIN monolayer has good stability at room temperature.•Strong anisotropy in effective mass and mobility of electrons and holes.•Resisting some deformation and exhibiting good mechanical properties.•Low absorbance and reflectivity and high transmittance.•Good catalytic properties under tensile strain.