The First Principle Study: Structural, Electronic, Optical, Phonon and Elastic Properties in Bulk and Monolayer Molybdenum Ditelluride

What is it about?

We studied the crystal structure of bulk and monolayer (ML) metal dichalcogenide MoTe2 using ab initio density functional theory (DFT) calculations, while treating the exchange-correlation potential with the Generalized Gradient Approximations (GGA) method. The bulk crystals were found to have the lowest energy for the Rhombohedral perovskite system, with space group D 6 H4(ML = D 3 H1) with P63/MMC, #194 (ML = P6M2, #187) and lattice parameter of a = b = 3.518 Å (ML = 3.518 Å), c = 13.974 Å (ML = 7.604 Å), bond angle of α = β = 90°, γ = 120° . Calculations were performed to investigate the electronic, density of states (DOS), optical, elastic and phonon properties.

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Why is it important?

Another masterpiece in the wonder world of nanotechnology in 2017. The majority in PKU focus their work on Molybdenum Disulphide. I was a bit odd that time, and want to try something unusual, and here it is, the bulk and monolayer Molybdenum ditelluride. Thanks to nanolab in PKU for their great support and help, while I was a postdoc in Beijing. Couldn't have done it without them

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