Zhao Liuhuan, Huang Lei, Wang Ke, Mu Weihua, Wu Qiong, Ma Zhen, Ren Kai
School of Mechanical and Electronic Engineering, Nanjing Forestry University, Nanjing 210037, China.
School of Mechanical Engineering, Southeast University, Nanjing 211189, China.
Molecules. 2024 Aug 12;29(16):3823. doi: 10.3390/molecules29163823.
Two-dimensional (2D) materials have drawn extensive attention due to their exceptional characteristics and potential uses in electronics and energy storage. This investigation employs simulations using molecular dynamics to examine the mechanical and thermal transport attributes of the 2D silicene-germanene (Si-Ge) lateral heterostructure. The pre-existing cracks of the Si-Ge lateral heterostructure are addressed with external strain. Then, the effect of vacancy defects and temperature on the mechanical attributes is also investigated. By manipulating temperature and incorporating vacancy defects and pre-fabricated cracks, the mechanical behaviors of the Si-Ge heterostructure can be significantly modulated. In order to investigate the heat transport performance of the Si-Ge lateral heterostructure, a non-equilibrium molecular dynamics approach is employed. The efficient phonon average free path is obtained as 136.09 nm and 194.34 nm, respectively, in the Si-Ge heterostructure with a zigzag and armchair interface. Our results present the design and application of thermal management devices based on the Si-Ge lateral heterostructure.
二维（2D）材料因其卓越的特性以及在电子学和能量存储方面的潜在用途而备受广泛关注。本研究采用分子动力学模拟来考察二维硅烯 - 锗烯（Si - Ge）横向异质结构的力学和热输运特性。通过外部应变来处理Si - Ge横向异质结构中预先存在的裂纹。然后，还研究了空位缺陷和温度对力学特性的影响。通过控制温度、引入空位缺陷和预制裂纹，可以显著调节Si - Ge异质结构的力学行为。为了研究Si - Ge横向异质结构的热输运性能，采用了非平衡分子动力学方法。在具有锯齿形和扶手椅形界面的Si - Ge异质结构中，有效声子平均自由程分别为136.09 nm和194.34 nm。我们的研究结果展示了基于Si - Ge横向异质结构的热管理器件的设计与应用。
