Exceptional piezoelectricity, high thermal conductivity and stiffness and promising photocatalysis in two-dimensional MoSi2N4 family confirmed by first-principles

Chemical vapor deposition has been most recently employed to fabricate centimeter-scale high-quality single-layer MoSi 2 N 4 ( Science; 2020;369; 670 ). Motivated by this exciting experimental advance, herein we conduct extensive first-principles based simulations to explore the stability, mechanical properties, lattice thermal conductivity , piezoelectric and flexoelectric response, and photocatalytic and electronic features of MA 2 Z 4 (M = Cr, Mo, W; A = Si, Ge; Z = N, P) monolayers. The considered nanosheets are found to exhibit dynamical stability and remarkably high mechanical properties. Moreover, they show diverse electronic properties from antiferromagnetic metal to half metal and to semiconductors…

• DF
  Deutsche Forschungsgemeinschaft
• RF
  Russian Foundation for Basic Research
• ER
  European Research Council