Computer-aided understanding of phase changes in two- dimensional transition metal dichalcogenides Katherine Inzani University of Nottingham, UK Layered van der Waals crystals exhibit enhanced coupling between structure and properties, resulting in unconventional quantum phenomena and highly tuneable functionalities. The many available degrees of freedom, including phase, composition, twist, defects, dimensionality and strain, provide a rich parameter space for controlling electronic, optical and magnetic properties. Computational techniques can be utilised to unravel these complex couplings and pinpoint parameters which enable fine-tuning. Here, I will present the results of first principles calculations on transition metal dichalcogenides (TMDCs) demonstrating a strong structural dependence on magnetic and electronic properties. We identify metastable spin states in intercalated TMDCs that are strongly dependent on interlayer separation [1]. We further show the modulation of electronic properties with phase change in mixed phase TMDCs exhibiting charge density wave distortions. These diverse, controllable properties hold promise for nanoscale and low power electronic devices that leverage spin and phase transitions. References 1. Samra Husremović, Catherine K. Groschner, Katherine Inzani, Isaac M. Craig, Karen C. Bustillo, Peter Ercius, Nathanael P. Kazmierczak, Jacob Syndikus, Madeline Van Winkle, Shaul Aloni, Takashi Taniguchi, Kenji Watanabe, Sinéad M. Griffin, and D. Kwabena Bediako (2022). 2. Hard ferromagnetism down to the thinnest limit of iron-intercalated tantalum disulfide. 3. Journal of the American Chemical Society,144(27), 12167-12176.
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