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 2D ZrIN was confirmed through investigation of thermodynamic, mechanical, dynamic and thermal criteria. The 2D ZrIN is predicted to be an indirect bandgap semiconductor with a gap value of 2.28 eV. It demonstrates high transmittance in the violet segment of the visible spectrum. The photocatalytic properties of 2D ZrIN were also investigated under pH values of 0 and 7 by examining the band edge positions. Additionally, the impact of strain on the band structure and photocatalytic activity. It was found that compressive strain limits the photocatalytic working range of ZrIN monolayer, whereas tensile strain expands working range; however, a further increase in tensile strain leads to decrease in the effective catalytic working region. These findings provide valuable insights into the potential applications of 2D ZrIN in both optoelectronics and catalysis.