Electronic, elastic and piezoelectric properties of boron-V group binary and ternary monolayers

Abstract

Electronic, elastic, and piezoelectric properties of two-dimensional (2D) boron-V group binary and ternary monolayers are investigated by a density-functional theory (DFT) first-principle calculation. All calculated 2D monolayers show excellent piezoelectric coefficients, comparable with the frequently used bulk α-quartz (2.3 pm/V), α-SiO2 (2.06 pm/V), and wurtzite GaN (3.1 pm/V). In particular, the e12 of ternary BN0.5P0.5 and BN0.5As0.5 (−3.71 × 10−10 C/m and −4.66 × 10−10 C/m, respectively) are significantly larger than their reference binary monolayers BN (−1.35 × 10−10 C/m) and BP (−2.42 × 10−10 C/m), and BAs (−2.65 × 10−10 C/m). Our calculation not only expand the family of piezoelectric nano-materials, but also instruct to design new 2D piezoelectric monolayers with higher piezoelectric response by atom substitution, and to design new nano-devices that integrate piezoelectric and unique physical properties of B–V group compounds.