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...