Two-dimensional (2D) monolayered magnesium triphosphides (MgP₃) is identified as a new member of the 2D XP₃ family. Interestingly, a strain less than 8% can induce the bandgap of the MgP₃ monolayer changing in a large range from 0.32 to 1.35 eV. On the basis of the first-principles calculations, the geometrical structure of the newfound MgP₃ monolayer is relaxed, and the dynamical/thermal stabilities are assured by carrying out calculations of phonon dispersion and ab initio molecular dynamics simulation, respectively. The HSE06 calculations give a direct bandgap of 1.18 eV and enhanced visible-light and UV optical absorptions for the MgP₃ monolayer with strain-free. The carrier mobility is higher than those of the several previously reported XP₃ monolayers and demonstrates a significant difference between the electron and the hole carrier mobilities. Strain engineering can significantly affect both the bandgap and optical absorption. These findings indicate that the MgP₃ monolayer could have potential applications of optoelectronic, photovoltaic, and photocatalytic materials or devices.

二维 (2D) 单层三磷化镁 (MgP ₃ ) 被确定为 2D XP ₃家族的新成员。有趣的是，小于 8% 的应变可以引起 MgP ₃单层的带隙在 0.32 到 1.35 eV 的大范围内变化。在第一性原理计算的基础上，通过分别进行声子色散计算和从头算分子动力学模拟，放松了新发现的MgP ₃单层的几何结构，并确保了动力学/热稳定性。HSE06 计算得出 1.18 eV 的直接带隙和增强的 MgP _{3 的}可见光和紫外光吸收单层无应变。载流子迁移率高于之前报道的几个 XP ₃单层，并表明电子和空穴载流子迁移率之间存在显着差异。应变工程可以显着影响带隙和光吸收。这些发现表明，MgP ₃单层可能具有光电、光伏和光催化材料或器件的潜在应用。