Highly anisotropic and ultra-diffusive vacancies in α-antimonene

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

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Author(s)

  • Ning Lu
  • Xin Hu
  • Jiaxin Jiang
  • Hongyan Guo
  • Gui Zhong Zuo
  • Zhiwen Zhuo
  • Xiaojun Wu

Detail(s)

Original languageEnglish
Pages (from-to)4821-4829
Number of pages9
Journal / PublicationNanoscale
Volume15
Issue number10
Online published16 Feb 2023
Publication statusPublished - 14 Mar 2023

Abstract

α-Antimonene has recently been successfully fabricated in experiment; hence, it is timely to examine how various types of point defects in α-antimonene can affect its novel electronic properties. Herein, we present a comprehensive investigation of a total of nine possible types of point defects in α-antimonene via first-principles calculations. Particular attention is placed on the structural stability of the point defects and the effects of point defects on the electronic properties of α-antimonene. Compared with its structural analogs, such as phosphorene, graphene, and silicene, we find that most defects in α-antimonene can be more easily generated, and that among the nine types of point defects, the single vacancy SV-(5|9) is likely the most stable one while its presence can be orders of magnitude higher in concentration than that in phosphorene. Moreover, we find that the vacancy exhibits anisotropic and low diffusion barriers, of merely 0.10/0.30 eV in the zigzag/armchair direction. Notably, at room temperature, the migration of SV-(5|9) in the zigzag direction of α-antimonene is estimated to be three orders faster than that along the armchair direction, and also three orders faster than that of phosphorene in the same direction. Overall, the point defects in α-antimonene can significantly affect the electronic properties of the host two-dimensional (2D) semiconductor and thus the light absorption capability. The anisotropic, ultra-diffusive, and charge tunable single vacancies, along with the high oxidation resistance, render the α-antimonene sheet a unique 2D semiconductor (beyond the phosphorene) for developing vacancy-enabled nanoelectronics. © 2023 The Royal Society of Chemistry.

Citation Format(s)

Highly anisotropic and ultra-diffusive vacancies in α-antimonene. / Lu, Ning; Hu, Xin; Jiang, Jiaxin et al.
In: Nanoscale, Vol. 15, No. 10, 14.03.2023, p. 4821-4829.

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review