Structure Evolutions and Metallic Transitions in In2Se3 Under High Pressure

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• 作者：Jinggeng Zhao ; Liuxiang Yang
• 刊名：Journal of Physical Chemistry C
• 出版年：2014
• 出版时间：March 13, 2014
• 年：2014
• 卷：118
• 期：10
• 页码：5445-5452
• 全文大小：622K
• 年卷期：v.118,no.10(March 13, 2014)
• ISSN：1932-7455

文摘

Indium selenide (In₂Se₃) could be used as the phase-change random access memory device and thermoelectric material. The high-pressure investigations are important to the applications on In₂Se₃ and other A₂B₃-type materials. In this study, we performed the in situ angle-dispersive X-ray diffraction and Raman spectra experiments and the first-principle calculations on In₂Se₃ under high pressure, and observed a series of structure phase transitions from experiments and metallized phenomena from calculations. In₂Se₃ transforms from the original rhombohedral structure (phase I) to a distorted monoclinic structure (phase II) and further to a Bi₂Te₃-type structure (phase III) at about 0.81 and 5.02 GPa, respectively. And then, phase III鈥?of In₂Se₃ adopts a similar structure with phase III from about 20.6 GPa. At pressures above about 32.1 GPa, In₂Se₃ starts to crystallize into a defective Th₃P₄-type structure (phase IV). According to the first-principle calculations, the structural transitions in the compression process induce that In₂Se₃ transforms from an insulator in phase I, across a semimetal in phase II and III, to a novel metal in the body-centered cubic structure (phase IV). The pressure-induced structure and conducting evolution on In₂Se₃ are helpful to understand the properties of other selenides upon compression.