The importance of rechargeable battery is dramatically increasing since secondary batteries are essential in most of the current and upcoming technologies such as electric vehicle, mobile devices, IoT, and renewable energies. However, since the performance of conventional Li-ion battery has been saturated, the next-generation battery is required that has higher capacity and efficiency. A further enhancement for rechargeable battery requires an introduction of new intercalation ions or new electrode materials. For example, the Al-ion battery shows an excellent Coulombic efficiency that ensures longer cycle-life than Li-ion batteries. On the other hand, utilization of Al-ion battery is still limited since the capacity and power density of Al-ion battery are lower than Li-ion battery. Currently, graphene-based materials are the most widely used for cathode materials in various secondary batteries. Recently, MoS2/graphene hetero-structure electrode has achieved impressive improvement in both performance and stability in Li- and Al-ion cells. These imply that new electrode materials need to be considered in both Li-ion and post-Li-ion batteries to improve the performance. In this talk, we discuss a first-principles study of 2D-hetero structures to search the new candidate electrode materials that could have higher performance as cathode materials. Unlike many former studies have focused on ideal electrode structures that sometimes results in discrepancy with experimental evidences, we study the effects of strain and stacking varieties of 2D-layered structures and suggest the proper approach to examine the realistic property of 2D-hetero electrode materials.

Proper first-principles approach on charge-discharge behavior of 2D hetero-structure electrodes

2019 Fall National Meeting

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