Local atomic structure in molten Si3Sb2Te3 phase change material |
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| Authors: | Xuelai Li Zhimei Sun Feng Rao Zhitang Song Weili Liu Baisheng Sa |
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| Institution: | 1. State Key Laboratory of Functional Materials for Informatics, Laboratory of Nanotechnology, Shanghai Institute of Micro-system and Information Technology, Chinese Academy of Sciences, 200050 Shanghai, China;2. Department of Materials Science and Engineering, College of Materials, Xiamen University, 361005 Xiamen, China;3. Graduate School of the Chinese Academy of Sciences, 100080 Beijing, China |
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| Abstract: | By means of ab initio molecular dynamics calculations, we have studied the local structures of liquid and amorphous Si3Sb2Te3. The results show that all the constitute elements in liquid Si3Sb2Te3 are octahedrally coordinated. While in amorphous state, Sb and Te atoms are mainly octahedrally coordinated and Si atoms are mainly tetrahedrally coordinated. In both states, Si is mainly homo-bonded by Si. Finally, we proposed a phase separation model for liquid and amorphous Si3Sb2Te3, which is responsible for the good performance of Si3Sb2Te3 alloy as a phase change material. |
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