| 초록 |
Potassium-ion battery (PIB) has attracted attention as an alternative rechargeable battery because of its abundance. Recently, 2D heterostructures have been suggested as anode materials to take advantage of both components. In this work, we suggest several transition-metal dichalcogenides (TMDs) heterostructures (TMDHs) as promising anodes in PIB by computationally combining suitable 2D TMDs. We first screened 48 2D TMDs combinations based on their properties (theoretical capacity, conductivity) and finally designed 6 TMDHs by excluding those have lower capacity than a bilayer graphene (104 mAh/g). For the suggested combinations, we further examined their electrochemical properties, max theoretical capacity, and compared them with their constituent layers to explore synergistic effects of TMDHs. Our computational results reveal that the combination of two different stable phases can improve the performance rather than constituent layers. Moreover, these structures are verified to exhibit much lower energy barrier for K+ diffusion compared to carbon-based materials or other homostructures. |
