Restoration of long range order of Na ions in $Na_xCoO_2$ at high temperatures by sodium site doping

Abstract

We have systematically investigated the $Na_xCoO_2$ system doped with Cu, Y, Sn, W, Au and Bi for $x$ = 0:5; 0:75 and 1.00 using density functional theory. Sn, W, and Bi always substitute a Co while Au always substitutes a Na regardless of Na concentration. However, for Cu and Y, the substitution site depends on Na concentration. When compared to the available experimental data, we find that thermoelectric performance is enhanced when the dopants substitute a Na site. In this case, surprisingly, resistivity decreases despite the reduced hole concentration caused by carrier recombination. We propose improved carrier mobility to be the cause of observed reduced resistivity.