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In this work, we investigated the behaviour of Sb dopants in $Na_{x}CoO_{2}$for Na concentrations of $x = 0.75, 0.875$ and $1.00$ by density functionaltheory. We chose $Na_{x}CoO_{2}$ with higher Na concentration of $x > 0.75$because it has excessively higher thermo-power thus it is appealing forpractical applications. The rationale for choosing Sb was its exceedinglyhigher atomic mass than all elements of the host crystal which enable Sb torattle phonons considerably.

Dependence of Dopant Geometry on Na Concentration in $Na_{x}CoO_{2}$