A Functional M-BN Monolayer for Application of Photocatalytic Water Splitting Via First-Principles Calculations

A BN monolayer (M-BN) was designed by introducing the Stone-Wales defects to h-BN. Using first principles calculations, we verified the energetic, dynamical, thermal and mechanical stability of M-BN. M-BN has a high Young's modulus and an anisotropic mechanical response. Moreover, the calculations results of electronic properties show that M−N- is an indirect band gap semiconductor. The band edge positions of the M−N- monolayer span the redox potential of water, which suggest its great potential in the application of photocatalytic water splitting. Remarkably, the high optical absorption capability of M−N- in the ultraviolet range make it to be a potential candidate in optoelectronic device applications. The current results provide insights for further exploring the new 2D materials for nanoelectronic and optoelectronic applications.