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

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• 作者：Xiaohui Yu ; Tingjun Hou ; Xuhui Sun ; ^{xhsun@suda.edu.cn} ; Youyong Li ; ^{yyli@suda.edu.cn}
• 关键词：A. Semiconductors ; B. Thermal annealing ; C. SR-XRD ; D. DFT calculations
• 刊名：Solid State Communications
• 出版年：2013
• 出版时间：May, 2013
• 年：2013
• 卷：162
• 期：Complete
• 页码：28-33
• 全文大小：980 K

文摘

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.