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HL: Fachverband Halbleiterphysik
HL 87: Goup IV elements and their compounds II
HL 87.3: Vortrag
Donnerstag, 14. März 2013, 16:15–16:30, H15
First stages of 4H-SiC crystal growth: ab initio study — •Elwira Wachowicz1,2 and Adam Kiejna1 — 1Institute of Experimental Physics, University of Wroclaw, Wroclaw, Poland — 2Interdisciplinary Centre for Mathematical and Computational Modelling, University of Warsaw, Warsaw, Poland
The wide band-gap semiconductor silicon carbide has attracted a great interest during the past decades because of number of properties which make it very attractive for many applications in electronic devices. For electronic applications purposes hexagonal 4H-SiC is the preferred polytype. One of the main problems in the development of the SiC-based electronics is still poor quality of the SiC crystals. Therefore, it is necessary to understand the interaction of basic building bricks like Si, C, Si2C and SiC2 with the surface. Since hexagonal SiC crystals grow along <0001> direction the interaction of Si, C and Si2C interaction with Si- and C-terminated {0001} surfaces is examined within DFT framework. The most favourable adsorption sites are identified. Qualitative ab initio molecular dynamic simulations show that molecules bind to both examined surfaces without dissociation. It is confirmed by quantitative DFT studies showing that there is no barrier for the molecule adsorption. Moreover, a possible mechanism of Si2C on-surface dissociation is examined.