The development of small electronic components is fundamental in our highly technology dependent society. Currently, the electronic industry is rapidly approaching the limit of silicon-based complementary metal-oxide-semiconductor (CMOS) technology. In consequence, the development of new technologies to replace silicon has rapidly become a hot topic not only in the academic community but also in industry. This new Holy Grail of electronic materials has to perform better than silicon at smaller scales (>10 nm) and if possible add new functionalities for electronic devices such as flexible electronics. In this direction, single layer transition metal dichalcogenides (TMDs) have recently emerged in nanoelectronics, although the study of layered TMDs beyond MoX2/WX2 is still incipient.We studied the electronic structure of Ti, Zr, Hf, Ni, Pd and Pt 2D TMDs and nanoflakes/nanodiscs were investigated via periodic density functional theory and density-functional based tight-binding calculations. For group X TMDs, disulfide monolayers are indirect band gap semiconductors while the diselenides and ditellurides analogues present significant band gap reduction and can even become semimetallic or metallic materials. We also explored the stacking effects of these materials. A mechanical strain of these materials leads rapidly to a metallic electronic structure if compressed, but to quasi-direct band gap semiconductors if stretched. This behavior could be exploited towards the application of these materials in nanoelectronics. On the other hand, diverse group IV TMDs nanoflakes/nanodiscs shapes up to 10nm were explored and their properties (electronic structure, interlayer interaction, edge composition...) were compared with the pristine mono- and multilayer 2D materials.

Single layer materials beyond MoS<sub>?2</sub>

247th National Meeting (2014)

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Single layer materials beyond MoS?2

Single layer materials beyond MoS_?2