High Stability and Inoxidizability of Monolayer Topological Insulator ZrTe5

Xu，Wangping1,5; Lu，Jin4; Cao，Sisi1; Chen，Zhongjia3; Xie，Zijuan2; Xu，Hu4

2022

10.1021/acs.jpcc.2c05698

Journal of Physical Chemistry C   Impact Factor & Quartile

1932-7447

1932-7455

Two-dimensional (2D) topological materials have attracted huge attention due to their unique symmetry-protected topological edge states. However, their instability in the ambient environment significantly hinders their further applications. In this work, we systemically investigated H2O or O2 molecules in tuning the properties of 2D monolayer ZrTe5 materials using first-principles calculations. Our results suggest that the monolayer ZrTe5 can be easily exfoliated from its bulk phase in the experiment. Moreover, H2O is physisorbed while O2 prefers chemisorption in monolayer ZrTe5, but the dissociation barrier of O2 is 0.87 eV significantly beyond that of black phosphorene, revealing that the monolayer ZrTe5 has high stability. Importantly, its remaining topological properties are retained with symmetry-protected edge states even though the O coverage is up to 33% on the monolayer ZrTe5 surface. We analyze the reason that the contributions near the Fermi level mainly originated from the 2p orbitals of Te atoms and the time-reversal symmetry of monolayer ZrTe5 is not changed without/with O adsorption. Our findings provide a desirable 2D topological insulator under ambient conditions for application in low-power-consumption spintronic devices.

SCI

English

Corresponding

National Natural Science Foundation of China["11974160","52073243"] ; Education Department of Hunan Province[21C0093] ; Science and Technology Innovation Program of Hunan Province["2020RC1009","2020RC5017"] ; Foshan (Southern China) Institute for New Materials[2021A1515110127]

Chemistry ; Science & Technology - Other Topics ; Materials Science

Chemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary

WOS:000859009900001

AMER CHEMICAL SOC

2-s2.0-85138790381

Scopus

1.Hunan Institute of Advanced Sensing and Information Technology,Xiangtan University,Xiangtan,411105,China
2.International School of Microelectronics,Dongguan University of Technology,Dongguan,523808,China
3.Songshan Lake Materials Laboratory,Dongguan,Guangdong,523808,China
4.Department of Physics,Southern University of Science and Technology,Shenzhen,518055,China
5.Foshan (Southern China) Institute for New Materials,Foshan,Guangdong,528200,China

Xu，Wangping,Lu，Jin,Cao，Sisi,et al. High Stability and Inoxidizability of Monolayer Topological Insulator ZrTe5[J]. Journal of Physical Chemistry C,2022.

Xu，Wangping,Lu，Jin,Cao，Sisi,Chen，Zhongjia,Xie，Zijuan,&Xu，Hu.(2022).High Stability and Inoxidizability of Monolayer Topological Insulator ZrTe5.Journal of Physical Chemistry C.

Xu，Wangping,et al."High Stability and Inoxidizability of Monolayer Topological Insulator ZrTe5".Journal of Physical Chemistry C (2022).