隨著對乾淨能源需求的不斷增加，找到有前途的能源替代方案成為現今社會需要解決的一大議題。熱電材料近年來成為生產綠色能源有前途的方法之一，因其能夠在熱能和電能之間直接進行能量轉換，無需額外的成本且不會產生任何有毒元素，其中，二維凡德瓦材料因其優異的電子性能和在熱電應用中的潛力而受到廣泛關注。然而在眾多類型的二維材料中，14族石墨烯類似物由於其層中原子的sp2混成而成為非常特殊的二維材料，因為它們的材料性質可以通過官能化進行顯著改變。此外，通過將兩種不同的二維凡德瓦材料堆疊在一起形成二維或三維的凡德瓦異質結構，將可以獲得非常不同的材料性質，這是無法通過單一二維或三維凡德瓦材料所實現。結合官能化，預期可以生成無窮多種可能的二維凡德瓦異質結構，為各種應用提供了很多的機會。通過控制二維材料傳遞熱的能力，可以進一步擴展它們在許多領域中的應用，尤其是在熱電應用中。在這項研究中，將使用平衡分子動力學模擬和Green-Kubo方法來研究官能化的14族二維材料及其凡德瓦異質結構的熱傳導係數，並藉由材料的聲子狀態密度來解釋熱傳導係數變化的潛在機制。這項研究有望為設計高效的熱電二維材料提供深入的了解，從而實現它們在各個領域的廣泛應用。;Seeking green energy alternatives becomes an important issue to the society because of the increasing demand in energy sources. Thermoelectric (TE) materials emerge as one of promising means in the production of green energy because of the direct energy conversion between thermal and electrical energy without generating any toxic elements. Recently, 2D van der Waals (vdW) materials have drawn great attention because of their excellent electronic properties and their potential in thermoelectric (TE) applications. Among various types of 2D materials, group 14 graphene analogues serve as very powerful 2D materials because of sp2-hybridization of atoms in layers, thus their materials properties can be significantly altered through functionalization. Furthermore, by stacking two different 2D vdW materials together to form a 2D or 3D vdW heterostructure, one may achieve very different material properties that is not accessible by a single 2D or 3D vdW material. Combing with the functionalization, a very large number of 2D vdW heterostructures can be generated, offering a great opportunity of fabricating new materials for various applications. With the ability of control the thermal transport of 2D materials, one can broarden extend their applications in many fields especially in thermoelectric applications. In this work, equilibrium molecular dynamics simulations with the Green–Kubo method are employed to study the thermal transport of functionalized group 14 2D materials as well as their vdW heterostructures. The phonon density of states of materials is utilized to provide a detailed explanation of the underlying mechanisms behind the alteration in thermal conductivity. This study is expected to offer valuable insights for the design of efficient thermoelectric 2D materials, enabling their broader application in various fields.
