Lei Wen, Hu Rui, Han Shihao, Yuan Hongmei, Jiao Wenyan, Liu Huijun
Key Laboratory of Artificial Micro- and Nano-Structures of Ministry of Education and School of Physics and Technology, Wuhan University, Wuhan 430072, China.
Phys Chem Chem Phys. 2022 Nov 30;24(46):28134-28140. doi: 10.1039/d2cp03105a.
We demonstrate using first-principles calculations that the TiNI monolayer simultaneously exhibits favorable ferroelastic, topological, and thermoelectric properties. Specifically, we discover a 90° lattice rotation with a moderate switching barrier of 56 meV per atom when a uniaxial tensile strain is applied to the system. Besides, the monolayer is found to be an intrinsic topological insulator with an inverted band structure, as characterized by the invariant of 1 and the presence of Dirac-like edge states at a critical width of 5.6 nm. Moreover, the thermoelectric value of the system can reach as high as 1.4 at 600 K by fine tuning the carrier concentration. Collectively, these findings make the TiNI monolayer a promising multifunctional material to meet the various application requirements of nanoelectronic devices.
我们通过第一性原理计算表明，TiNI单层同时展现出良好的铁弹性、拓扑和热电性能。具体而言，当对该体系施加单轴拉伸应变时，我们发现其晶格会发生90°旋转，每个原子的切换势垒适中，为56毫电子伏特。此外，该单层被发现是一种具有反转能带结构的本征拓扑绝缘体，其特征在于1的不变量以及在临界宽度5.6纳米处存在类狄拉克边缘态。而且，通过微调载流子浓度，该体系在600 K时的热电值可高达1.4。总体而言，这些发现使TiNI单层成为一种有前景的多功能材料，能够满足纳米电子器件的各种应用需求。
