ZnO 单层的化学功能化：结构和电子特性,RSC Advances

当前位置： X-MOL 学术 › RSC Adv. › 论文详情

Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)

ZnO 单层的化学功能化：结构和电子特性
RSC Advances ( IF 3.9 ) Pub Date : 2019-07-15 00:00:00 , DOI: 10.1039/c9ra03484f
Lanli Chen _{1,

2} , Yuanyuan Cui ₂ , Zhihua Xiong ₃ , Mingbin Zhou ₃ , Yanfeng Gao ₂

Affiliation

二维氧化锌 (ZnO) 材料由于其新颖的特性和在光电和自旋电子器件中的应用前景而在实验和理论上得到了广泛的研究。然而，如何调整 ZnO 单层的电子特性仍然是一个挑战。在此，我们采用第一性原理计算，探索了化学功能化对 ZnO 单层结构和电子特性的影响。结果表明，除了完全氢化的 ZnO 单层外，氢化、氟化或 Janus 功能化的 ZnO 单层在热力学和机械上都是稳定的。ZnO 单层的带隙可以通过氢化或氟化有效地调节，通过 PBE 泛函获得的范围为 0 至 2.948 eV，范围为 0 至 5。114 eV，由 HSE06 泛函获得。此外，氢化后实现了非磁性金属→非磁性半导体转变，而氧化锌单层氟化后发生了从磁性半金属到非磁性半导体的转变。这些结果表明，对于未来的纳米电子器件应用，可以通过化学功能化实现 ZnO 单层电子特性的可调性。

"点击查看英文标题和摘要"

Chemical functionalization of the ZnO monolayer: structural and electronic properties

Two-dimensional zinc oxide (ZnO) materials have been extensively investigated both experimentally and theoretically due to their novel properties and promising applications in optoelectronic and spintronic devices; however, how to tune the electronic property of the ZnO monolayer is still a challenge. Herein, employing the first-principles calculations, we explored the effect of chemical functionalization on the structural and electronic properties of the ZnO monolayer. The results demonstrated that the hydrogenated-, fluorinated- or Janus-functionalized ZnO monolayers were thermodynamically and mechanically stable except for the fully hydrogenated ZnO monolayer. The band gap of the ZnO monolayer could be effectively modulated by hydrogenation or fluorination, which varied from 0 to 2.948 eV, as obtained by the PBE functional, and from 0 to 5.114 eV, as obtained by the HSE06 functional. In addition, a nonmagnetic metal → nonmagnetic semiconductor transition was achieved after hydrogenation, whereas a transition from a magnetic half-metal to nonmagnetic semiconductor occurred after fluorination of the ZnO monolayer. These results demonstrate that tunability of the electronic properties of the ZnO monolayer can be realized by chemical functionalization for future nanoelectronic device applications.

更新日期：2019-07-15

点击分享查看原文

点击收藏

公开下载

阅读更多本刊新发论文本刊介绍/投稿指南