First-principles predictions of substrate effects on silicene

报告内容简介：

Silicene is the Si analogue of graphene with the same honeycomb structure and linear dispersions of the π and π* bands at the K point of the Brillouin zone. It is predicted to realize a buckled structure, due to sp2-sp3 hybridization, and is compatible with the current Si-based nano-electronics. Silicene yet has not been achieved by mechanical exfoliation, because of the sp3 bonding, but can be deposited on metallic substrates such as Ag (111), Ir (111), and ZrB2 (0001). Regrettably, strong interaction to these substrates destroys the Dirac physics. For this reason, semiconducting substrates including Si (111) and SiC (0001) have been explored theoretically whether they lead to a Dirac cone with reasonable band gap (which is essential for applications). However, surface passivation is inevitable for these and similar substrates, due to their dangling bonds. Layered materials such as MgBr2 (0001), MoX2, and GaX2 (X = S, Se, and Te), on the other hand, preserve the characteristic electronic states of silicene and additionally simplify the preparation procedure as passivation is not required. The predicted effects of different substrates on silicene will be compared and evaluated with respect to technological requirements.

报告人简介：

Dr. Udo Schwingenschlögl is a Professor of Materials Science & Engineering at King Abdullah University of Science and Technology (KAUST), Saudi Arabia. He previously worked at the International Center of Condensed Matter Physics in Brasilia, Brazil, and the Universität Augsburg in Germany. His research interest is Materials modeling, First-Principles Calculations, Novel Functional Materials, Quantum Transport, 2D Materials, and Nanomaterials. He has published over 300 papers, including PRL, ACS Nano and etc. His papers have been cited over 3000 times, and h-index is 29.

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