Large Negative Poisson’s Ratio and Anisotropic Mechanics in New Penta-PBN Monolayer

Abstract

The scarce negative Poisson's ratio (NPR) in a twodimensional (2D) material is an exceptional auxetic property that offers an opportunity to develop nanoscale futuristic multifunctional devices and has been drawing extensive research interest. Inspired by the buckled pentagonal iso-structures that often expose NPR, we employ state-of-the-art first-principles density functional theory calculations and analyses to predict a new 2D metallic ternary auxetic penta-phosphorus boron nitride (p-PBN) with a high value of NPR. The new p-PBN is stable structurally, mechanically, and dynamically and sustainable at room temperature, with experimental feasibility. The short and strong quasi sp 3 -hybridized B−N bond and unique bond variation and geometrical reconstruction with an applied strain allow p-PBN to inherit a high value of NPR (−0.236) along the (010) direction, the highest among any other ternary penta iso-structures reported to date. Despite having a small elastic strength, the highly asymmetric Young's modulus and Poisson's ratio along the (100) and ( 010) directions indicate large anisotropic mechanics, which are crucial for potential applications in nanomechanics and nanoauxetics.

Bi-based bracelet-like monolayer with negative in-plane Poisson’s ratio and enhanced photocatalytic performance: a first-principles study

“…Some others 2D materials, such as SiSe monolayer [16], 1 T-phase transition metal dichalcogenides [17,18], Be 5 C 2 [19], penta-graphene [20], borophene [21] and 2D silicon dioxide, have been theoretically proposed to display a negative in-plane Poisson's ratio (NPR). These materials, known as auxetic materials [22], have had their NPR characteristics predicted with significant influence from Gibson's theory [23]. In addition, auxetic materials expand when stretched [24] and they have superior mechanical properties to other materials, including outstanding resistance to indentation and fracture, and improved shear strength.…”

New 2D penta-SiPN: A wide and indirect bandgap semiconductor

“…Meanwhile, the newly discovered penta-Graphene [2,3], with semiconducting behavior, mechanical strength equivalent to that of Graphene, and very rare auxetic mechanics, has shed light into the importance of the new 2D Cairo-pentagonal lattice-based sheets (elementary, binary compounds) as promising future materials, which demonstrated exceptional physical and chemical properties. These properties have been identified mostly with theoretical and computational approaches [4,5,6,7,8], with promising possibility for experimental synthesis and experimental feasibility [9,10,11,12,13]. They exhibit buckling/puckering nature combined with three virtual layers geometry, which enable them to parade phenomenal optoelectronic, mechanical, and thermal conductivity properties.…”

Auxetic and multiferroic MP5 (M = Al, Ga): a novel 2D material with negative Possion's ratio and high anisotropic carrier mobility

“…[7][8][9] Examples mainly include a-phosphorene, 10 d-phosphorene, 11 GaPS 4 , 12 a-CaSe, 13 Ag 2 S, 14 BI, 15 and Penta-PBN. 16 While ferroic materials (ferroelastic, ferroelectric, or ferromagnetic) are well-known for their applications in nonvolatile memory, there is limited research on 2D ferroelastic or ferroelectric materials. Some reported examples include a-MPI (M = Zr, Hf), 17 borophane, 18 PdSe 2 , 19 and InBi 20 as 2D ferroelastic materials.…”