Materials Transactions Online

Materials Transactions, Vol.52 No.04 (2011) pp.672-676
© 2011 The Japan Institute of Metals

Structures and Local Electronic States of Dislocation Loop in 4H-SiC via a Linear-Scaling Tight-Binding Study

Fusanori Hamasaki and Kenji Tsuruta

Graduate School of Natural Science & Technology, Okayama University, Okayama 700-8530, Japan

The atomic- and electronic-level structures of a dislocation loop and a stacking fault in 4H-SiC crystal are investigated by using large-scale tight-binding (TB) molecular-dynamics simulation. We employ a linear-scaling TB method implemented on a parallel computer in order to accelerate the 9,600-atoms calculation which is required for such a nanoscale simulation. We find that the initial configuration that involves unstable C-C networks around the dislocation loop is relaxed to a structure having six-membered rings, and that the distribution of electron populations is inhomogeneous on the loop. The local electronic density of states shows two peaks in the bulk band gap, where one of these peaks may correspond to the defect state observed in EBIC and CL experiments.

(Received 2010/10/25; Accepted 2011/1/17; Published 2011/3/9)

Keywords: silicon carbide, dislocation, stacking fault, O(N) tight-binding method, electronic structure

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