MoSi₂N₄ single-layer: a novel two-dimensional material with outstanding mechanical, thermal, electronic and optical properties

Very recently, the two-dimensional (2D) form of MoSi2N4 has been successfully fabricated [Hong et al., Sci. 369, 670 (2020)]. Motivated by theses recent experimental results, herein we investigate structural, mechanical, thermal, electronic, optical and photocatalytic properties using hybrid density functional theory (HSE06-DFT). Phonon band dispersion calculations reveal dynamical stability monolayer structure. Furthermore, mechanical study confirms monolayer. As compared to corresponding value graphene, find Youngs modulus decreases 30% while Poissons ratio increases 30%. In addition, its work function is very similar that phosphorene MoS2 monolayers. The electronic structure investigation shows an indirect bandgap semiconductor. We have determined HSE06 (GGA) 2.35 (1.79) eV, which overestimated (underestimated) (1.99 eV). thermoelectric a good performance with figure merit slightly larger than unity at high temperatures. analysis RPA method constructed over first absorption peak for in-plane polarization located in visible range spectrum, i.e. it promising candidate advancing optoelectronic nanodevices. indicates monloayer can be photocatalyst water splitting as well CO2 reduction. summary, fascinating 2D material many applications due unique physical properties.