Kan Min, Nam Hong Gi, Lee Young Hee, Sun Qiang
Department of Materials Science and Engineering, Peking University, Beijing 100871, China.
Phys Chem Chem Phys. 2015 Jun 14;17(22):14866-71. doi: 10.1039/c5cp01649e.
The phase stability and phase transition of transition metal dichalcogenide (TMD) monolayer materials have attracted tremendous attention due to their attractive diverse potential applications. Here, first-principles calculations based on density-functional theory are carried out to study the newly synthesized MoTe2 monolayer. A phase different from the semiconducting trigonal prismatic structure and octahedral coordinated structure is found to be stable at room temperature in a free standing state, as evidenced by phonon spectrum analysis and molecular dynamic simulation. Raman vibrations of all the possible phases are calculated to provide additional information for the distinction of different phases in the experiment.
过渡金属二硫属化物（TMD）单层材料的相稳定性和相变因其具有吸引人的多样潜在应用而备受关注。在此，基于密度泛函理论进行第一性原理计算，以研究新合成的MoTe₂单层。通过声子谱分析和分子动力学模拟证明，一种不同于半导体三角棱柱结构和八面体配位结构的相在室温下以独立状态是稳定的。计算了所有可能相的拉曼振动，为实验中区分不同相提供额外信息。
