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By means of density functional theory (DFT) computations, we explored the potential of carbon- and nitrogen-doped Mo 2 P (CMP and NMP) layered materials as the representative of transition metal phosphides (TMPs) for the development of lithium-ion battery (LIB) anode materials, paying special attention to the synergistic effects of the dopants. Both CMP and NMP have exceptional stabilities and excellent electronic conductivity, and a high theoretical maximum storage capacity of ∼ 486 mA h g −1 . Li-ion diffusion barriers on the two-dimensional (2D) CMP and NMP surfaces are extremely low (∼0.036 eV), and it is expected that on these 2D layers Li can diffuse 10 4 times faster than that on MoS 2 and graphene at room temperature, and both monolayers have relatively low average open-circuit voltage (0.38 and 0.4 eV). All these exceptional properties make CMP and NMP monolayers as promising candidates for high-performance LIB anode materials, which also demonstrates that simple doping is an effective strategy to enhance the performance of anode materials in rechargeable batteries. 

Inspired by the recent experimental realization of pnictogen–silicon analogues of benzene and great interest in silicene, phosphorene and their heavier counterparts, herein we designed three planar porous 2D nanomaterials, namely porous silaphosphorene (pSiP), silaarsenene (pSiAs) and silaantimonene (pSiSb), and systematically investigated their stability, and electronic and optical properties, as well as their potential as photocatalysts for water splitting. Porous silaphosphorene, silaarsenene and silaantimonene monolayers are all thermodynamically, dynamically and thermally stable, and the aromaticity in each six-membered Si 3 P 3 /Si 3 As 3 /Si 3 Sb 3 ring plays an important role in their enhanced stability. They are all semiconductors with direct band gaps of 1.93, 1.57 and 0.95 eV (HSE06) and have comparable carrier mobility to MoS 2 . Their good stability and exceptional electronic and optical properties make them promising candidates for applications in solar cells and other optoelectronics fields. Moreover, the suitable band edge alignments of pSiP and pSiAs monolayers endow them with potential applications as photocatalysts for water splitting.