Fig. 5: 1D In1+-ion migration pathways and energy barriers in InTe and several other ABX2 compounds with the TlSe-type structure. | Nature Communications

Fig. 5: 1D In1+-ion migration pathways and energy barriers in InTe and several other ABX2 compounds with the TlSe-type structure.

From: Direct observation of one-dimensional disordered diffusion channel in a chain-like thermoelectric with ultralow thermal conductivity

Fig. 5

a, b Illustration of the 700 K molecular dynamics simulation trajectories of indium atoms in the In1+-deficient supercell In63Te64 (In0.984Te) projected along the [110] (a) and [001] (b) directions. c, d The vacancy-mediated In1+-ion migration pathways (c) and calculated energy barriers (d) along the [001], [110], and [100] directions in InTe. e The activation energies of the vacancy-mediated A1+-ion migration along the [001] direction in several ABX2 compounds with the TlSe-type structure, in comparison with that in InTe.

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