First-principles investigation of mechanical properties of silicene, germanene and stanene

Research output: Contribution to journalArticleResearchpeer review

Authors

  • Bohayra Mortazavi
  • Obaidur Rahaman
  • Meysam Makaremi
  • Arezoo Dianat
  • Gianaurelio Cuniberti
  • Timon Rabczuk

External Research Organisations

  • Bauhaus-Universität Weimar
  • Carnegie Mellon University
  • Technische Universität Dresden
  • Tongji University
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Details

Original languageEnglish
Pages (from-to)228-232
Number of pages5
JournalPhysica E: Low-Dimensional Systems and Nanostructures
Volume87
Early online date1 Nov 2016
Publication statusPublished - Mar 2017
Externally publishedYes

Abstract

Two-dimensional allotropes of group-IV substrates including silicene, germanene and stanene have recently attracted considerable attention in nanodevice fabrication industry. These materials involving the buckled structure have been experimentally fabricated lately. In this study, first-principles density functional theory calculations were utilized to investigate the mechanical properties of single-layer and free-standing silicene, germanene and stanene. Uniaxial tensile and compressive simulations were carried out to probe and compare stress-strain properties; such as the Young's modulus, Poisson's ratio and ultimate strength. We evaluated the chirality effect on the mechanical response and bond structure of the 2D substrates. Our first-principles simulations suggest that in all studied samples application of uniaxial loading can alter the electronic nature of the buckled structures into the metallic character. Our investigation provides a general but also useful viewpoint with respect to the mechanical properties of silicene, germanene and stanene.

ASJC Scopus subject areas

Cite this

First-principles investigation of mechanical properties of silicene, germanene and stanene. / Mortazavi, Bohayra; Rahaman, Obaidur; Makaremi, Meysam et al.
In: Physica E: Low-Dimensional Systems and Nanostructures, Vol. 87, 03.2017, p. 228-232.

Research output: Contribution to journalArticleResearchpeer review

Mortazavi B, Rahaman O, Makaremi M, Dianat A, Cuniberti G, Rabczuk T. First-principles investigation of mechanical properties of silicene, germanene and stanene. Physica E: Low-Dimensional Systems and Nanostructures. 2017 Mar;87:228-232. Epub 2016 Nov 1. doi: 10.1016/j.physe.2016.10.047
Mortazavi, Bohayra ; Rahaman, Obaidur ; Makaremi, Meysam et al. / First-principles investigation of mechanical properties of silicene, germanene and stanene. In: Physica E: Low-Dimensional Systems and Nanostructures. 2017 ; Vol. 87. pp. 228-232.
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abstract = "Two-dimensional allotropes of group-IV substrates including silicene, germanene and stanene have recently attracted considerable attention in nanodevice fabrication industry. These materials involving the buckled structure have been experimentally fabricated lately. In this study, first-principles density functional theory calculations were utilized to investigate the mechanical properties of single-layer and free-standing silicene, germanene and stanene. Uniaxial tensile and compressive simulations were carried out to probe and compare stress-strain properties; such as the Young's modulus, Poisson's ratio and ultimate strength. We evaluated the chirality effect on the mechanical response and bond structure of the 2D substrates. Our first-principles simulations suggest that in all studied samples application of uniaxial loading can alter the electronic nature of the buckled structures into the metallic character. Our investigation provides a general but also useful viewpoint with respect to the mechanical properties of silicene, germanene and stanene.",
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AU - Mortazavi, Bohayra

AU - Rahaman, Obaidur

AU - Makaremi, Meysam

AU - Dianat, Arezoo

AU - Cuniberti, Gianaurelio

AU - Rabczuk, Timon

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AB - Two-dimensional allotropes of group-IV substrates including silicene, germanene and stanene have recently attracted considerable attention in nanodevice fabrication industry. These materials involving the buckled structure have been experimentally fabricated lately. In this study, first-principles density functional theory calculations were utilized to investigate the mechanical properties of single-layer and free-standing silicene, germanene and stanene. Uniaxial tensile and compressive simulations were carried out to probe and compare stress-strain properties; such as the Young's modulus, Poisson's ratio and ultimate strength. We evaluated the chirality effect on the mechanical response and bond structure of the 2D substrates. Our first-principles simulations suggest that in all studied samples application of uniaxial loading can alter the electronic nature of the buckled structures into the metallic character. Our investigation provides a general but also useful viewpoint with respect to the mechanical properties of silicene, germanene and stanene.

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