Density functional theory study of the mechanical behavior of silicene and development of a Tersoff interatomic potential model tailored for elastic behavior

Sang Hyuk Yoo, Byeongchan Lee, Keonwook Kang

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)


Silicene, a graphene-like 2D material made from Si atoms, has been fabricated and studied for its promising applications in micro/nanoelectronics. For the reliable function of silicene devices, it is important to investigate silicene’s mechanical properties. In this study, the authors conducted density functional theory (DFT) simulations of mechanical tests of silicene and investigated the elastic modulus and mechanical response such as structural transformation. In addition, the authors optimized the Tersoff potential parameters using a gradient-based minimization with a grid search method in hyperdimensional parameter space, to match the DFT calculation results in the elastic regime. With the new parameter set, the elastic moduli of silicene in the zigzag (ZZ) and armchair (AC) directions were computed with molecular statics (MS) simulations and compared with those of other Si interatomic potential models and DFT results. In addition, uniaxial tensile tests along the ZZ and AC directions were performed to examine how far the Tersoff model is transferable with our new parameter set to describe the nonlinear mechanical behavior of silicene. The results of uniaxial tensile tests suggest that the angle penalty function in the Tersoff model needs to be modified and that the stress–strain curve predicted with this modification shows improvement compared to the original function.

Original languageEnglish
Article number295702
Issue number29
Publication statusPublished - 2021 Jul 16

Bibliographical note

Funding Information:
This research was supported by the Basic Science Research Program through the National Research Foundation of Korea (NRF) funded by the Ministry of Education (2013R1A1A2063917, 2020R1A5A1019131), the Technology Innovation Program (Project No. 20012422, Development of lightweight materials superb mechanical properties based on AI) funded by the ministry of Trade, Industry and Energy, the Yonsei University Future-leading Research Initiative (2016-22-0106), and the Yonsei University Research Fund (Post Doc. Researcher Supporting Program) of 2020 (2020-12-0139).

Publisher Copyright:
© 2021 IOP Publishing Ltd.

All Science Journal Classification (ASJC) codes

  • Bioengineering
  • Chemistry(all)
  • Materials Science(all)
  • Mechanics of Materials
  • Mechanical Engineering
  • Electrical and Electronic Engineering


Dive into the research topics of 'Density functional theory study of the mechanical behavior of silicene and development of a Tersoff interatomic potential model tailored for elastic behavior'. Together they form a unique fingerprint.

Cite this