The development of non-toxic and low-cost two-dimensional materials has received considerable interest for applications in cutting-edge technologies. In this study, we report the devising of two types of ZnO monolayers for optoelectronic applications using the first-principles approach. These ZnO monolayers are originated from the zinc-blende (zb) and 5–5 phases of ZnO and are found to exhibit equivalent energetic stability as their bulk counterparts. The ZnO monolayer derived from zb-phase (ZnO(zb)) exhibits a narrow bandgap of magnitude 0.142 eV determined with Tran-Blaha modified Becke Johnson (TB-mBJ) exchange potential, whereas the monolayer derived from 5 to 5 phase (ZnO(5–5)) exhibits a relatively larger energy gap of magnitude 2.150 eV. The optical absorption in these monolayers approaches as high as 31.05 × 10⁴ cm⁻¹ for single-layered ZnO(zb) and 55.98 × 10⁴ cm⁻¹ for ZnO(5–5) monolayer. Further analysis of optical spectra demonstrated relatively weak reflectance of incident light by these monolayers and are found of transparent nature over a wide range of the solar spectrum. Overall, they demonstrate interesting electronic and optical features and are believed to find suitable applications in optoelectronic devices.

无毒且低成本的二维材料的开发对于尖端技术的应用引起了极大的兴趣。在这项研究中，我们报告了使用第一原理方法为光电应用设计的两种类型的ZnO单层。这些ZnO单层起源于ZnO的共混锌（zb）和5-5相，并发现与它们的整体对应物具有同等的能量稳定性。由Zb相衍生的ZnO单层（ZnO（zb））表现出0.142 eV的窄带隙，由Tran-Blaha修饰的Becke Johnson（TB-mBJ）交换电势确定，而由5至5相衍生的单层（ZnO（5 – 5））表现出相对较大的能隙（幅度为2.150 eV）。这些单层的光吸收对于单层ZnO（zb）高达31.05×10 ⁴ cm ^-1，对于ZnO（5 – 5）单层则高达55.98×10 ⁴ cm ^-1。光谱的进一步分析表明，这些单分子层对入射光的反射率相对较弱，并且在很宽的太阳光谱范围内具有透明性。总体而言，它们展示出有趣的电子和光学功能，并被认为在光电设备中找到了合适的应用。