Fazeli Yasaman, Nourbakhsh Zahra, Yalameha Shahram, Vashaee Daryoosh
Chemistry & Biochemistry Department, University of Arizona, Tucson, AZ 85721, USA.
Faculty of Physics, University of Isfahan, Isfahan 81746-73441, Iran.
Nanomaterials (Basel). 2025 Jan 20;15(2):148. doi: 10.3390/nano15020148.
The present work investigates the interfacial and atomic layer-dependent mechanical properties, SOC-entailing phonon band structure, and comprehensive electron-topological-elastic integration of ZrTe and NiTe. The anisotropy of Young's modulus, Poisson's ratio, and shear modulus are analyzed using density functional theory with the TB-mBJ approximation. NiTe has higher mechanical property values and greater anisotropy than ZrTe. Phonon dispersion analysis with SOC effects predicts the dynamic stability of both compounds. Thus, the current research unifies electronic band structure analysis, topological characterization, and elastic property calculation to reveal how these transition metal dichalcogenides are influenced by their structural, electronic, and mechanical properties. The results obtained in this work can be used in the further development of spintronic and nanoelectronic devices.
本工作研究了ZrTe和NiTe的界面和原子层依赖的力学性能、包含自旋轨道耦合（SOC）的声子能带结构以及综合的电子-拓扑-弹性集成。使用具有TB-mBJ近似的密度泛函理论分析了杨氏模量、泊松比和剪切模量的各向异性。NiTe比ZrTe具有更高的力学性能值和更大的各向异性。考虑SOC效应的声子色散分析预测了这两种化合物的动态稳定性。因此，当前的研究将电子能带结构分析、拓扑表征和弹性性能计算统一起来，以揭示这些过渡金属二卤化物如何受到其结构、电子和力学性能的影响。本工作中获得的结果可用于自旋电子学和纳米电子器件的进一步开发。
