BP ₅ monolayer with multiferroicity and negative Poisson’s ratio: a prediction by global optimization method

Abstract

Based on variable components global optimization algorithm, we predict a stable two-dimensional (2D) phase of boron phosphide with 1:5 stoichiometry, i.e. boron pentaphosphide (BP5) monolayer, which has a lower formation energy than that of the commonly believed graphitic phase (g-BP). BP5 monolayer is a multiferroic material with coupled ferroelasticity and ferroelectricity. The predicted reversible strain is up to 41.41%, which is the largest one among all reported ferroelastic materials. Due to the noncentrosymmetric structure and electronegativity differences between boron and phosphorus atoms, an in-plane spontaneous polarization of 3.26×10-10 C/m occurs in BP5. Moreover, the recently hunted negative Poisson's ratio property, is also observed in BP5. As an indirect semiconductor with a band gap of 1.34 eV, BP5 displays outstanding optical and electronic properties, for instance strongly anisotropic visible-light absorption and high carrier mobility. The rich and extraordinary properties of BP5 make it a potential nanomaterial for designing electromechanical or optoelectronic devices, such as nonvolatile memory with conveniently readable/writeable capability. Finally, we demonstrate that AlN (010) surface could be a suitable substrate for epitaxy growth of BP5 monolayer.n the past several years, two-dimensional (2D) materials with few layer atom thickness have been paid great attention due to their potential applications in electronics, optoelectronics, and energy conversion. are recently reported to possess large piezoelectricity 7 which would allow efficient mechanical-to-electrical energy conversion. Black phosphorene has been predicted to exhibit ferroelasticity, 8 which has potential application for designing nonvolatile memory devices. In addition, δ-P is predicted to be an auxetic material with a highly negative Poisson's ratio. 9 Auxetic materials have also attracted intense research interest recently, [10][11][12] since these materials possess some novel properties such as enhanced toughness and enhanced sound or vibration absorption. 13 Although 2D materials mentioned above usually possess outstanding properties, it's temporarily hard to adapt multifunctional application. Therefore, in order to integrate multi-functionality in 2D semiconductor devices, 2D materials that hold simultaneously two or more primary properties or functions are highly desirable.As a new class of 2D materials, boron-phosphorus binary compound semiconductors have gained great attention in recent years. In experimental aspect, several thin film growth methods for synthesizing B-P binary compounds have been proposed, including chemical vapor deposition (CVD) 14-16 close-spaced vapor transport (CVT), 17 flux growth, 18 high pressure flux method, 19 and epitaxy growth. 20 However, no experiment gave the clear structure information of layered B-P binary compounds. In theoretical aspect, all the studies [21][22][23] were prone to use the graphitic structure of boron-phosphide (g-BP) as the most stable phase, which may be wro...

Two-Dimensional Ferroelastic Semiconductors in Nb2SiTe4 and Nb2GeTe4 with Promising Electronic Properties

“…2,3 Up to now, several 2D ferroelastic materials have been proposed, including t-YN, BP5, GaTeCl and phosphorene. [4][5][6][7] Despite these efforts, currently, few 2D ferroelastic crystals have ever been verified in experiment. That is because most of the previous proposed systems either subject to air instability or are based on hypothetical structures.…”

“…17 Examples mainly include BP5, Janus VSSe, silver and copper monohalides. 7,12,17 Another is the coupling between ferroelasticity and nontrivial topology. 18 In our previous work, we proposed that single-layer 1S'-MSSe (M = Mo, W) is a 2D ferroelastic topological insulator and holds appealing potential for controlling the anisotropy of the topological edge state via ferroelastic switching.…”

Auxetic two-dimensional transition metal selenides and halides

“…In general, NPR is induced by some specific microstructure morphologies, including re-entrant structure 9,12 , polymetric structure 1,10 , chiral structure 11 , star-shape structure 11 , and so on. Very recently, two-dimensional (2D) crystalline auxetic materials have attracted great attention, and auxetic effects have been reported in various existing or predicted 2D materials [13][14][15][16][17][18][19][20] . In most of the predicted auxetic 2D materials, the NPR is due to pure geometric effect.…”

“…In most of the predicted auxetic 2D materials, the NPR is due to pure geometric effect. For example, black phosphorous 13 and boron pentaphosphide (BP 5 ) 20 exhibit the out-of-plane NPR owing to a puckered atomic structure, whereas single-layer graphene nanoribbon has been predicted to possess the NPR owing to the warping of its edge 17 .…”

A Migration-Based Cuttlefish Algorithm With Short-Term Memory for Optimization Problems

“…The study in [44] used the algorithm to solve the traveling salesman problem (TSP), and in [3], [23], [43], [51], [55], [56], the algorithm was applied in feature selection problems. Moreover, CFA has been implemented in diverse fields such as computer science, engineering [27], [57], and medicine [22].…”