Liu Hongsheng, Ksenevich Vitaly, Zhao Jijun, Gao Junfeng
Key Laboratory of Materials Modification by Laser, Ion and Electron Beams (Dalian University of Technology), Ministry of Education, Dalian 116024, China.
Dalian University of Technology and Belarusian State University Joint Institute & Innovation Center, Dalian 116024, China.
Phys Chem Chem Phys. 2023 Mar 22;25(12):8853-8860. doi: 10.1039/d2cp05980k.
The stability of two-dimensional (2D) materials upon exposure to ambient conditions is significant for their applications. In this paper, the air stability of the BeO monolayer with and without vacancy defects is carefully studied DFT calculations. Our results suggest high structural and electronic stability of BeO monolayers upon exposure to O, N, CO and HO even with Be vacancies. O vacancies are not favorable in free-standing BeO monolayers and can be easily healed by HO or CO adsorption. Due to the high stability, large band gap and atomic flat surface, BeO monolayers are expected to be an ideal encapsulation material for 2D electronic devices.
二维（2D）材料在暴露于环境条件下时的稳定性对其应用具有重要意义。本文通过密度泛函理论（DFT）计算，仔细研究了有无空位缺陷的BeO单层的空气稳定性。我们的结果表明，即使存在Be空位，BeO单层在暴露于O、N、CO和H₂O时仍具有较高的结构和电子稳定性。O空位在独立的BeO单层中不利，并且可以通过H₂O或CO吸附轻易修复。由于其高稳定性、大带隙和原子级平整表面，BeO单层有望成为二维电子器件的理想封装材料。
