Computational insights into structural, electronic, and optical properties of Janus GeSO monolayer

Thi Nga Do, Nguyen N. Hieu, N. A. Poklonski, Nguyen Thi Thanh Binh, Cuong Q. Nguyen, Nguyen D. Hien

研究成果: Article同行評審

5 引文 斯高帕斯(Scopus)

摘要

Although O is an element of chalcogen group, the study of two-dimensional (2D) O-based Janus dichalcogenides/monochalcogenides, especially their 1T-phase, has not been given sufficient attention. In this work, we systematically investigate the structural, electronic, and optical properties of 1T Janus GeSO monolayer by using the density functional theory.Viathe analysis of phonon spectrum and evaluation of elastic constants, the GeSO monolayer is confirmed to be dynamically and mechanically stable. Calculated results for the elastic constants demonstrate that the Janus GeSO monolayer is much mechanically flexible than other 2D materials due to its small Young's modulus. At the ground state, while both GeS2and GeO2monolayers are indirect semiconductors, the Janus GeSO monolayer is found to be a direct band gap semiconductor. Further, effective masses of both electrons and holes are predicted to be directionally isotropic. The Janus GeSO monolayer has a broad absorption spectrum, which is activated from the visible light region and its absorption intensity is very high in the near-ultraviolet region. The calculated results not only systematically provide the fundamental physical properties of GeSO monolayer, but also stimulate scientists to further studying its importance both theoretically and experimentally.

原文English
頁(從 - 到)28381-28387
頁數7
期刊RSC Advances
11
發行號45
DOIs
出版狀態Published - 2021 8月 17

All Science Journal Classification (ASJC) codes

  • 化學 (全部)
  • 化學工程 (全部)

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