Strain effects on borophene: ideal strength, negative Possion’s ratio and phonon instability

By Haifeng Wang, Qingfang Li, Yan Gao, Feng Miao, Xiang‐Feng Zhou, X. Wan. 2016

157 citations recorded by the source corpus.

Very recently, two-dimensional (2D) boron sheets (borophene) with rectangular structures were grown successfully on single crystal Ag(111) substrates (Mannix et al 2015 Science 350 1513). The fabricated boroprene is predicted to have unusual mechanical properties. We performed first-principle calculations to investigate the mechanical properties of the monolayer borophene, including ideal tensile strength and critical strain. It was found that monolayer borophene can withstand stress up to 20.26 N m−1 and 12.98 N m−1 in a and b directions, respectively. However, its critical strain was found to be small. In the a direction, the critical value is only 8%, which, to the best of our knowledge, is the lowest among all studied 2D materials. Our numerical results show that the tensile strain applied in the b direction enhances the bucking height of borophene resulting in an out-of-plane negative Poisson’s ratio, which makes the boron sheet show superior mechanical flexibility along the b direction. The failure mechanism and phonon instability of monolayer borophene were also explored.

Subfields: Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/9c498c7a2b0b5015ecbd5217cffa124a9317b96c

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In Materials Chemistry

1. Rui Huang
2. Teng Zhang
3. Huajian Gao
4. Harold S. Park
5. Yong Zhu
6. J. Bunch
7. K. Liechti
8. Evan J. Reed

Citations in the corpus

• Stability and strength of atomically thin borophene from first principles calculations (2016, background): “It should also be noticed that, although the strain effect on borophene has been investigated in detail [35,79], surface tension may also induce instability and even transform a monolayer to a nanotube without apply-”
• A review on mechanics and mechanical properties of 2D materials—Graphene and beyond (2016, methodology): “It was shown from DFT calculations that most pristine 2D materials fail via an elastic instability of atomic bonds under in-plane stretch (uniaxial or biaxial) or a phonon instability associated with the out-of-plane relaxations of atoms in MoS2 [65] and borophene [83].”