Characterization and Stability of Janus TiXY (X/Y = S, Se, and Te) Monolayers,The Journal of Physical Chemistry C

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Characterization and Stability of Janus TiXY (X/Y = S, Se, and Te) Monolayers
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2019-11-27 , DOI: 10.1021/acs.jpcc.9b06925
A. Mogulkoc ₁ , Y. Mogulkoc ₂ , S. Jahangirov ₃ , E. Durgun ₃

Affiliation

The realization of Janus MoSSe monolayers has brought two-dimensional (2D), ternary transition metal dichalcogenides (TMDs) into focus. The addition of a third element can lead to superior properties, hence extensive analyses on the characterization of these sophisticated systems are required to reveal their full potential. In this study, we examine the structural, mechanical, electronic, thermal, and optical properties of TiXY (X/Y = S, Se, and Te) monolayers by using first-principles techniques. In addition to the common 1T form, the 2H phase is considered, and the stability of both phases is revealed by phonon spectrum analysis and molecular dynamics simulations. Following the investigation of the mechanical response, electronic structures are examined together with partial density of states analysis. While monolayers of 1T-TiXY are found to be semimetals, monolayers of 2H-TiXY are semiconductors with indirect band gap. The optical spectrum is obtained by calculating the frequency-dependent imaginary dielectric function and is correlated with the electronic structure. The variation of heat capacity with temperature is investigated, and low-/high-temperature response is shown. Finally, possible structural distortions/transformations are also taken into account, and charge density wave transition in 1T-TiSeS due to Peierls instability is demonstrated. Our results not only reveal the stable Janus monolayers of 2H- and 1T-TiXY but also point out these systems as promising candidates for nanoscale applications.

中文翻译：

Janus TiXY（X / Y = S，Se和Te）单层膜的表征和稳定性

Janus MoSSe单层的实现使二维（2D）三元过渡金属二卤化金属（TMD）成为人们关注的焦点。添加第三种元素可以带来优异的性能，因此需要对这些复杂系统的特性进行大量分析，以揭示其全部潜力。在这项研究中，我们通过使用第一性原理技术检查了TiXY（X / Y = S，Se和Te）单层膜的结构，机械，电子，热和光学性质。除了常见的1T形式外，还考虑了2H相，并且通过声子谱分析和分子动力学模拟揭示了两个相的稳定性。在研究了机械响应之后，检查了电子结构以及部分状态密度分析。虽然发现1T-TiXY的单层是半金属，但2H-TiXY的单层却是具有间接带隙的半导体。光谱是通过计算频率相关的虚介电函数获得的，并且与电子结构相关。研究了热容量随温度的变化，并显示了低温/高温响应。最后，还考虑了可能的结构扭曲/变形，并证明了由于Peierls不稳定性导致的1T-TiSeS中的电荷密度波跃迁。我们的结果不仅揭示了2H-和1T-TiXY的Janus单层的稳定，而且指出这些系统是纳米应用的有希望的候选者。光谱是通过计算频率相关的虚介电函数获得的，并且与电子结构相关。研究了热容量随温度的变化，并显示了低温/高温响应。最后，还考虑了可能的结构扭曲/变形，并证明了由于Peierls不稳定性导致的1T-TiSeS中的电荷密度波跃迁。我们的结果不仅揭示了2H-和1T-TiXY的Janus单层的稳定，而且指出这些系统是纳米应用的有希望的候选者。光谱是通过计算频率相关的虚介电函数获得的，并且与电子结构相关。研究了热容量随温度的变化，并显示了低温/高温响应。最后，还考虑了可能的结构扭曲/变形，并证明了由于Peierls不稳定性导致的1T-TiSeS中的电荷密度波跃迁。我们的结果不仅揭示了2H-和1T-TiXY的Janus单层的稳定，而且指出这些系统是纳米应用的有希望的候选者。还考虑了可能的结构变形/变形，并证明了由于Peierls不稳定性导致的1T-TiSeS中的电荷密度波跃迁。我们的结果不仅揭示了2H-和1T-TiXY的Janus单层的稳定，而且指出这些系统是纳米应用的有希望的候选者。还考虑了可能的结构变形/变形，并证明了由于Peierls不稳定性导致的1T-TiSeS中的电荷密度波跃迁。我们的结果不仅揭示了2H-和1T-TiXY的Janus单层的稳定，而且指出这些系统是纳米应用的有希望的候选者。

更新日期：2019-11-28

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