With the discovery of two-dimensional (2D) ferroelectric materials such as CuInP₂S₆ and α-In₂Se₃, the ferroelectric field effect transistors (Fe-FETs) based on these materials have entered a rapid-development period. The metal/semiconductor contact is an unavoidable topic in the construction of devices. In this paper, heterostructures α-In₂Se₃/metals (Pd, Pt, Cu, Ag and Au) are discussed. According to different stacking types, the structures and energy of 160 heterostructures are calculated and compared. When α-In₂Se₃ contacts with the Pd, Pt and Cu, the α-In₂Se₃ may transforms into β-In₂Se₃. This phenomenon has hardly been mentioned or analyzed in previous reports. Contacting with the Au and Ag, the α-In₂Se₃ maintains the original structure. The internal physical mechanism of phase transition is explained from the binding energy and the charge transfer. The paper provides sufficient theoretical support for research and development of the Fe-FETs based on α-In₂Se₃.

金属液体(或过冷液体)中的主要微观结构对最终的凝固路径(晶化或非晶化)起着决定性作用, 何种微观结构将扮演关键性角色一直处在不断的被探索和研究中. 本文采用分子动力学方法模拟研究金属钽(tantalum, Ta)液体在不同压强下的快速凝固过程, 通过原子平均能量、双体分布函数和最大标准团簇分析方法, 对凝固过程中的微观结构演变进行量化分析. 研究结果表明, 相比于低含量的二十面体, 拓扑密堆(topologically close-packed, TCP)团簇在金属Ta液体中扮演着关键角色, 它不仅含量更高, 而且更能对凝固路径起决定性作用. 当压强P∈[0, 8.75] GPa时, 金属Ta液体中的TCP团簇不仅处于能量低且稳定性好的状态, 同时TCP团簇相互连结程度高而不容易被分解, 从而促进金属Ta液体发生非晶转变；当压强P∈[9.375, 50] GPa, 金属Ta液体中TCP团簇处于亚稳定状态, 且很多高能量的TCP团簇在液­固转变过程中容易转变成其它团簇, 此时体心立方(body­centered cubic, BCC)晶胚容易在TCP团簇堆积稀疏区域形核和长大, 最终金属Ta液体转变成比较完美的BCC晶体.