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[Display omitted] • Novel Janus Monolayer 1T'-MoSF is found through theoretical calculations. • Janus Monolayer 1T'-MoSF has high energetic, mechanical, dynamical, and thermodynamic stability. • Janus Monolayer 1T'-MoSF exhibits significant anisotropy, and superior mechanical flexibility. Janus monolayers of transition-metal dichalcogenides (TMDs) have garnered significant attention in various scientific fields due to their exceptional physical properties. Among the known Janus monolayer TMDs, MoSX holds particular significance, with X typically representing chalcogen atoms. The successful synthesis of MoSH has pushed the boundaries of X beyond the conventional chalcogens. Nevertheless, it remains an open question whether other elements can also yield stable Janus monolayer MoSX. Herein, we employ theoretical methods to undertake a comprehensive evaluation of the stability of Janus monolayer MoSX (X = Li, Be, B, C, N, F, Na, Mg, Al, Si, P, Cl). The analysis of stability encompasses various aspects, including energetic, mechanical, dynamical, and thermodynamic features. Interestingly, our investigations have revealed the existence of a hitherto undiscovered stable 1T'-MoSF structure. Remarkably, this structure exhibits significant anisotropy, providing superior mechanical flexibility due to its low Young's modulus. In addition, despite the dynamical instability of 2H/1T-MoSN and the mechanical instability of 2H/1T-MoSC/Mg, they could potentially exist under specific conditions. This theoretical study not only provides insights into the structural characteristics and stability of novel Janus monolayer MoSX, but also extends the Janus monolayer MoSX family, which would be valuable to future applications of Janus TMDs. [ABSTRACT FROM AUTHOR]

[Display omitted] • Pristine C 3 N monolayer shows stronger O 2 physisorption than pristine graphene. • The most preferable O 2 dissociation is an indirect two-step path with chemisorbed O 2. • Two dangling C-O bonds on the para-carbon site is the most stable oxidized structure. • Pristine C 3 N monolayer is more susceptible to oxidation than pristine graphene. • Electronic properties can be altered significantly due to the presence of two chemisorbed O atoms. The oxygen dissociation and the oxidized structure on the pristine C 3 N monolayer in exposure to air are the inevitably critical issues for the C 3 N engineering and surface functionalization yet have not been revealed in detail. Using the first-principles calculations, we have systematically investigated the possible O 2 adsorption sites, various O 2 dissociation pathways and the oxidized structures. It is demonstrated that the pristine C 3 N monolayer shows more O 2 physisorption sites and exhibits stronger O 2 adsorption than the pristine graphene. Among various dissociation pathways, the most preferable one is a two-step process involving an intermediate state with the chemisorbed O 2 and the barrier is lower than that on the pristine graphene, indicating that the pristine C 3 N monolayer is more susceptible to oxidation than the pristine graphene. Furthermore, we found that the most stable oxidized structure is not produced by the most preferable dissociation pathway but generated from a direct dissociation process. These results can be generalized into a wide range of temperatures and pressures using ab initio atomistic thermodynamics. Our findings deepen the understanding of the chemical stability of 2D crystalline carbon nitrides under ambient conditions, and could provide insights into the tailoring of the surface chemical structures via doping and oxidation. [ABSTRACT FROM AUTHOR]