Bulletin of the American Physical Society
APS March Meeting 2011
Volume 56, Number 1
Monday–Friday, March 21–25, 2011; Dallas, Texas
Abstract: K1.00096 : Impact of impurities on the electronic structures of thermoelectric material Mg$_{2}$Si
Author:
Thermoelectric (TE) materials have attracted a lot of attention because of
its capability of converting heat into electricity or vice versa. In this
work, we investigate the effects of dopants in Mg$_{2}$Si, which is a
promising TE material candidate. We calculate the electronic structures and
stability of various dopants (Al, In, P, As, Sb, Bi, Ag, Cu, Zn, and Cd) in
Mg$_{2}$Si with different charge states, using density functional theory
(DFT) method with HSE functional which gives accurate band gap prediction.
This DFT study helps us to gain insights on the defect states of these
dopants in Mg$_{2}$Si and the mechanisms which cause the modulation of the
Mg$_{2}$Si TE efficiency.
To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2011.MAR.K1.96
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