DFT‑Guided Design and Fabrication of Carbon‑Nitride‑Based Materials for Energy Storage Devices:A Review

Carbon nitrides(including CN,C2N,C3N,C3N4,C4N,and C5N)are a unique family of nitrogen-rich carbon materials with multiple beneficial properties in crystalline structures,morphologies,and electronic configurations.In this review,we provide a comprehensive review on these materials properties,theoretical advantages,the synthesis and modification strategies of different carbon nitride-based materials(CNBMs)and their application in existing and emerging rechargeable battery systems,such as lithium-ion batteries,sodium and potassium-ion batteries,lithium sulfur batteries,lithium oxygen batteries,lithium metal batteries,zinc-ion batteries,and solid-state batteries.The central theme of this review is to apply the theoretical and computational design to guide the experimental synthesis of CNBMs for energy storage,i.e.,facilitate the application of first-principle studies and density functional theory for electrode material design,synthesis,and characterization of different CNBMs for the aforementioned rechargeable batteries.At last,we conclude with the challenges,and prospects of CNBMs,and propose future perspectives and strategies for further advancement of CNBMs for rechargeable batteries.

Mechanical proper ties of lateral transition metal dichalcogenide heterostructures

Transition metal dichalcogenide(TMD)monolayers attract great attention due to their specific structural,electronic and mechanical properties.The formation of their lateral heterostructures allows a new degree of flexibility in engineering electronic and optoelectronic dervices.However,the mechanical properties of the lateral heterostructures are rarely investigated.In this study,a comparative investigation on the mechanical characteristics of 1H,IT'and 1H/1T'heterostructure phases of different TMD monolayers including molybdenum disulfide(M0S_(2))molybdenum diselenide(MoSe_(2)),Tungsten disulfide(WS_(2)),and Tungsten diselenide(WSe_(2))was conducted by means of density functional theory(DFT)calculations.Our results indicate that the impact of the lateral heterostructures has a relatively weak mechanical strength for all the TMD monolayers.The significant correlation bet ween the mechanical properties of the TMD monolayers and their structural phases can be used to tune their stiffness of the materials.Our findings,therefore,suggest a novel strategy to manipulate the mechanical characteristics of TMDs by engineering their structural phases for their practical applications.