|About this Abstract
||2022 TMS Annual Meeting & Exhibition
||Phase Stability, Phase Transformations, and Reactive Phase Formation in Electronic Materials XXI
||Effect of Vertical Interfaces on Phase Transformation Behavior of MoS2
||Shayani Parida, Arthur Dobley, Barry Carter, Avinash Dongare
|On-Site Speaker (Planned)
Transition metal dichalcogenides (TMDs), have been widely explored as electrodes for lithium-ion batteries owing to their high capacities though certain TMDs, like, MoS2, phase transform upon ion intercalation during charge-discharge cycles, leading to reduction in battery longetivity. Van der Waal heterostructures of 2D materials possess properties quite different from the individual layers and can present opportunities to explore novel physical phenomena as well as prove to be a way to achieve superior device properties. In this study, density functional theory (DFT) is used to study heterostructures of MoS2 stacked with TMDs that do not phase transform upon ion intercalation, like, NbS2 and VS2. Designing such heterostructures with vertical interfaces is shown to be an effective strategy to curb propensity for phase transformation of MoS2 during Na and K intercalation. The origins of phase transformation in the heterostructure have been investigated by examining the ion binding and charge redistribution following intercalation.
||Computational Materials Science & Engineering, Energy Conversion and Storage, Phase Transformations