利用分子模擬與第一原理計算開發表面功能化二維凡得瓦材料與異質結構於熱電材料的應用(3/3)

Recently 2D van der Waals (vdW) materials have drawn considerable attention for their unique material properties emerging when they are in a form of few layers. They show exceptional potential in many applications such as electronics, optoelectronics, sensing, and energy conversion. Particularly, 2D materials are promising candidates in thermoelectric (TE) applications. With the increasing demand on clean energy, developing sustainable energy alternatives is critical to the modern society. Solid-state TE devices hold great promise in green energy production because of the direct energy conversion from waste heat to electrical energy without extra cost and generating any toxic elements. Searching for potential TE materials is therefore of utmost importance. Various 2D materials such as germanene, stanene, and plumbene have been discovered in the past two decades. Recent studies show that through surface functionalization, one can control their material properties for TE applications. In addition, because of their distinct layered structures, 2D materials can be assembled into vdW heterostructures possessing properties that are not accessible as single 2D or 3D materials. Coupled with surface functionalization, there exists an infinite number of possible materials. While this offers a great opportunity of designing new materials for TE applications, an experimental exploration of all possible functionalized 2D vdW materials and heterostructures remains a great challenge. To this end, this project seeks to apply computational approaches, primarily state-of-the-art molecular dynamics techniques and quantum chemical calculations, to identify new materials with atomic-level understandings for TE applications. This work will also shed light on the design of 2D vdW materials to facilitate the future rational design of TE materials.