Regular Article

Mechanical response of η-layered borophene: impact of strain, temperature, vacancies and intercalation

¹ LPHE, Modeling & Simulations, Faculty of Science, Mohammed V University in Rabat, 1014 RP, Rabat, Morocco
² CPM, Centre of Physics and Mathematics, Faculty of Science, Mohammed V University in Rabat, 1014 RP, Rabat, Morocco
³ Hassan II Academy of Science and Technology, Rabat, Morocco
⁴ LEA, University Mostefa Benboulaid-Batna 2, Batna 05000, Algeria

^* e-mail: drissilb@gmail.com

Received: 27 April 2020
Received in final form: 29 May 2020
Accepted: 3 June 2020
Published online: 6 July 2020

Abstract

The mechanical behavior of few-layered borophene (η-LB), at different temperatures ranging from 10 to 800 K in conjunction with a variant strain-rate, is studied by employing molecular dynamics simulations based on the Stillinger-Weber potential. The uniaxial tensile deformations along the zigzag- and armchair-direction of the hexagonal lattice are considered for η-LB, with η = 1, 2, 3, 4. We find an extremely anisotropic mechanical response. Parameters such as Young’s modulus and fracture strength are higher along the armchair-traction than the zigzag one due to the corrugated structure along the zigzag-axis. The fracture resistances of η-LB are strongly sensitive to temperature, while their dependence on the strain-rate is relatively low. The influence of nitrogen intercalation as well as vacancy defects on elastic behavior is also determined and discussed. The results are significantly affected by the defect’s type, concentration, and location. Our findings provide useful insights for the design of LB for many applications requiring a practical large magnitude strain engineering.