Pentagonal C_mX_nY_6-m-n (m = 2, 3; n = 1, 2; X, Y = B, N, Al, Si, P) Monolayers: Janus Ternaries Combine Omnidirectional Negative Poisson Ratios with Giant Piezoelectric Effects

Two-dimensional (2D) materials composed of pentagon and Janus motifs usually exhibit unique mechanical and electronic properties. In this work, a class of ternary carbon-based 2D materials, C_mX_nY_6-m-n (m = 2, 3; n = 1, 2; X, Y = B, N, Al, Si, P), are systematically studied by first-principles calculations. Six of 21 Janus penta-C_mX_nY_6-m-n monolayers are dynamically and thermally stable. The Janus penta-C₂B₂Al₂ and Janus penta-Si₂C₂N₂ exhibit auxeticity. More strikingly, Janus penta-Si₂C₂N₂ exhibits an omnidirectional negative Poisson ratio (NPR) with values ranging from −0.13 to −0.15; in other words, it is auxetic under stretch in any direction. The calculations of piezoelectricity reveal that the out-of-plane piezoelectric strain coefficient (d₃₂) of Janus panta-C₂B₂Al₂ is up to 0.63 pm/V and increases to 1 pm/V after a strain engineering. These omnidirectional NPR, giant piezoelectric coefficients endow the Janus pentagonal ternary carbon-based monolayers as potential candidates in the future nanoelectronics, especially in the electromechanical devices.