Penta-BCN: A New Ternary Pentagonal Monolayer with Intrinsic Piezoelectricity.

Going beyond conventional hexagonal sheets, pentagonal 2D structures are of current interest due to their novel properties and broad applications. Herein, for the first time, we study a ternary pentagonal BCN monolayer, penta-BCN, which exhibits intrinsic piezoelectric properties. Based on state-of-the-art theoretical calculations, we find that penta-BCN is stable mechanically, thermally, and dynamically and has a direct band gap of 2.81 eV. Due to its unique atomic configuration with noncentrosymmetric and semiconducting features, penta-BCN displays high spontaneous polarization of 3.17 × 10-10 C/m and a prominent piezoelectricity with d21 = 0.878 pm/V, d22 = -0.678 pm/V, and d16 = 1.72 pm/V, which are larger than those of an h-BN sheet and functionalized pentagraphene. Since B, C, and N are rich in resources, light in mass, and benign to the environment, the intrinsic polarization and piezoelectricity make the penta-BCN monolayer promising for technological applications. This study expands the family of 2D pentagonal structures with new features.