Toggle Main Menu Toggle Search

ePrints

Electronic structure of twin boundaries in 3C-SiC, Si and diamond

Lookup NU author(s): Professor Patrick Briddon

Downloads

Full text for this publication is not currently held within this repository. Alternative links are provided below where available.


Abstract

We report on a first-principles band structure calculation of twin boundaries in 3C-SiC, Si, and diamond, based on the density functional theory in the local density approximation. It is found that the electron wave functions belonging to the conduction and valence band edge states in 3C-SiC tend to be localized almost exclusively on different sides of the boundaries, while there is no such feature in Si and diamond. We have interpreted these localization and segregation phenomena as a consequence of the electrostatic field caused by the spontaneous polarization due to the hexagonal symmetry around twin boundaries. A mechanism for the creation of twin boundaries, i.e., propagation of partial dislocations in neighboring basal planes, has been investigated using total energy calculations, and it has been realized that the double-intrinsic-stacking-fault structure in 3C-SiC, coinciding with the extrinsic stacking faults, is much energetically favored.


Publication metadata

Author(s): Iwata H, Lindefelt U, Oberg S, Briddon PR

Editor(s): Bergman, P., Janzen, E.

Publication type: Conference Proceedings (inc. Abstract)

Publication status: Published

Conference Name: Silicon Carbide and Related Materials: 4th European Conference on Silicon Carbide and Related Materials (ECSCRM)

Year of Conference: 2002

Pages: 527-530

ISSN: 0255-5476

Publisher: Trans Tech Publications Ltd.

URL: http://dx.doi.org/10.4028/www.scientific.net/MSF.433-436.527

DOI: 10.4028/www.scientific.net/MSF.433-436.527

Library holdings: Search Newcastle University Library for this item

Series Title: Materials Science Forum

ISBN:


Actions

    Link to this publication


Share