Multivalency-Driven Formation of Te-Based Monolayer Materials: A Combined First-Principles and Experimental study

Zhili Zhu, Xiaolin Cai, Seho Yi, Jinglei Chen, Yawei Dai, Chunyao Niu, Zhengxiao Guo, Maohai Xie, Feng Liu, Jun-Hyung Cho, Yu Jia, and Zhenyu Zhang
Phys. Rev. Lett. 119, 106101 – Published 5 September 2017
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Abstract

Contemporary science is witnessing a rapid expansion of the two-dimensional (2D) materials family, each member possessing intriguing emergent properties of fundamental and practical importance. Using the particle-swarm optimization method in combination with first-principles density functional theory calculations, here we predict a new category of 2D monolayers named tellurene, composed of the metalloid element Te, with stable 1TMoS2-like (αTe), and metastable tetragonal (βTe) and 2HMoS2-like (γTe) structures. The underlying formation mechanism is inherently rooted in the multivalent nature of Te, with the central-layer Te behaving more metal-like (e.g., Mo), and the two outer layers more semiconductorlike (e.g., S). We also show that the αTe phase can be spontaneously obtained from the magic thicknesses divisible by three layers truncated along the [001] direction of the trigonal structure of bulk Te, and both the α- and βTe phases possess electron and hole mobilities much higher than MoS2. Furthermore, we present preliminary but convincing experimental evidence for the layering behavior of Te on HOPG substrates, and predict the importance of multivalency in the layering behavior of Se. These findings effectively extend the realm of 2D materials to group-VI elements.

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  • Received 25 January 2017

DOI:https://doi.org/10.1103/PhysRevLett.119.106101

© 2017 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Zhili Zhu1, Xiaolin Cai1, Seho Yi2, Jinglei Chen3, Yawei Dai3, Chunyao Niu1, Zhengxiao Guo4,1, Maohai Xie3, Feng Liu5, Jun-Hyung Cho6,2,1, Yu Jia1,*, and Zhenyu Zhang6,†

  • 1International Laboratory for Quantum Functional Materials of Henan, and School of Physics and Engineering, Zhengzhou University, Zhengzhou 450001, China
  • 2Department of Physics, Hanyang University, 17 Haengdang-Dong, Seongdong-Ku, Seoul 133-791, Korea
  • 3Physics Department, The University of Hong Kong, Pokfulam Road, Hong Kong, China
  • 4Department of Chemistry, University College London, London WC1E 6BT, United Kingdom
  • 5Department of Materials Science and Engineering, University of Utah, Salt Lake City, Utah 84112, USA
  • 6ICQD, Hefei National Laboratory for Physical Sciences at the Microscale, and Synergetic Innovation Center of Quantum Information and Quantum Physics, University of Science and Technology of China, Hefei, Anhui 230026, China

  • *Corresponding author. jiayu@zzu.edu.cn
  • Corresponding author. zhangzy@ustc.edu.cn.

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Issue

Vol. 119, Iss. 10 — 8 September 2017

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