Atomistic structures and phase transition of In2Se3 nanowires studied by DFT calculations and synchrotron radiation X-ray diffraction

• First time study the crystal structures/ phase transition of In2Se3 by DFT.
• We identify the stable structures and phase transition mechanism of In2Se3.
• Thermal annealing merges the layer structures and improves conductivity of In2Se3.

In2Se3 has potential application in photovoltaic cell, solid-state batteries, phase change memories, and in the manufacture of detectors of ionizing radiation. Here we study the crystal structures and phase transition of In2Se3 by using DFT calculations. Crystal structures of In2Se3 include layered structures and vacancy-ordered-in-screw-form structures. Combining with SR-XRD techniques, our studies show that thermal annealing will merge the layer structures of In2Se3 and improves conductivity of In2Se3. Our results provide structural information for different phases and phase transition mechanism of In2Se3.

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