Chemical functionalization of the ZnO monolayer: structural and electronic properties

Lanli Chen; Yuanyuan Cui; Zhihua Xiong; Mingbin Zhou; Yanfeng Gao

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Chemical functionalization of the ZnO monolayer: structural and electronic properties

机译：ZnO Monolayer的化学功能化：结构和电子性质

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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.

机译：由于它们的新颖性和光电和旋转式装置中的有前途的应用，二维氧化锌（ZnO）材料已被实验和理论上进行了广泛的研究;但是，如何调整Zno Monolayer的电子财产仍然是一项挑战。在此，采用第一原理计算，我们探讨了化学官能化对ZnO单层的结构和电子性质的影响。结果证明，除了完全氢化的ZnO单层之外，氢化 - ，氟化或Janus官能化ZnO单层在热力学和机械稳定之外。通过氢化或氟化可以通过氢化或氟化来有效地调节ZnO单层的带隙，其通过Pbe官能团获得的0至2.948eV，由HSE06功能获得的0至5.114eV。另外，氢化后实现了非磁性金属→非磁性半导体转变，而从ZnO单层氟化后，从磁性半金属与非磁性半导体的过渡发生。这些结果表明，通过化学官能化用于未来纳米电子器件应用，可以实现ZnO单层的电子性质的可调谐性。

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《RSC Advances》 |2019年第38期|共13页
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Lanli Chen; Yuanyuan Cui; Zhihua Xiong; Mingbin Zhou; Yanfeng Gao;
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1. Chemical functionalization of the ZnO monolayer: structural and electronic properties [J] . Chen Lanli, Cui Yuanyuan, Xiong Zhihua, RSC Advances . 2019,第38期

机译：ZnO Monolayer的化学功能化：结构和电子性质
2. Hybrid density functional study of structural and electronic properties of functionalized Ti_(n+1)X_n (X = C, N) monolayers [J] . Yu Xie, P. R. C. Kent Physical review . 2013,第23期

机译：功能化Ti_（n + 1）X_n（X = C，N）单层的结构和电子性质的混合密度泛函研究
3. First-principles prediction of chemically functionalized InN monolayers: electronic and optical properties [J] . Vu Tuan V., Pham Khang D., Pham Tri Nhut, RSC Advances . 2020,第18期

机译：化学官能化INN单层预测的第一原理预测：电子和光学性质
4. Strain dependence of electronic properties and effective masses of monolayer ZnO from density functional theory [C] . Lalrinkima, Lahriatzuala, D. P. Rai, DAE Solid State Physics Symposium . 2019

机译：从密度泛函理论中的电子性质和有效质量ZnO的应变依赖性
5. A first-principles study of structural, electronic and optical properties of GaN, ZnO and (GaN)1--x(ZnO) x. [D] . Liu, Jian. 2015

机译：GaN，ZnO和（GaN）1-x（ZnO）x的结构，电子和光学性质的第一性原理研究。
6. Defects and Strain Engineering of Structural Elastic and Electronic Properties of Boron-Phosphide Monolayer: A Hybrid Density Functional Theory Study [O] . Fang-Qiang Li, Yang Zhang, Sheng-Li Zhang 2021

机译：硼 - 磷化物单层结构弹性和电子性能的缺陷和应变工程：杂交密度泛函理论研究
7. First-principles prediction of chemically functionalized InN monolayers: electronic and optical properties [O] . Tuan V. Vu, Khang D. Pham, Tri Nhut Pham, 2020

机译：化学官能化INN单层预测的第一原理预测：电子和光学性质

Chemical functionalization of the ZnO monolayer: structural and electronic properties

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