期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 120, 期 34, 页码 19340-19352出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.6b06049
关键词
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资金
- Spanish Ministry of Economy and Competitiveness (MINECO) [MAT2013-46649-C4-2-P, MAT2013-46649-C4-3-P, MAT2015-71070-REDC, FIS2013-48286-C2-1-P, FIS2013-48286-C2-2-P]
- Department of Education, Universities and Research of the Basque Government
- UPV/EHU [IT756-13]
- Spanish Ministerio de Educacion, Cultura y Deporte as part of Programa Campus de Excelencia Internacional [SP20140701, SP20140871]
We report a study of the structural, vibrational, and electronic properties of layered monoclinic arsenic telluride (alpha-As2Te3) at high pressures. Powder X-ray diffraction and Raman scattering measurements up to 17 GPa have been complemented with ab initio total-energy, lattice dynamics, and electronic band structure calculations. Our measurements, which include previously unreported Raman scattering measurements for crystalline alpha-As2Te3, show that this compound undergoes a reversible phase transition above 14 GPa at room temperature. The monoclinic crystalline structure of alpha-As2Te3 and its behavior under compression are analyzed by means of the compressibility tensor. Major structural and vibrational changes are observed in the range between 2 and 4 GPa and can be ascribed to the strengthening of interlayer bonds. No evidence of any isostructural phase transition has been observed in alpha-As2Te3. A comparison with other group 15 sesquichalcogenides allows understanding the structure of alpha-As2Te3 and its behavior under compression based on the activity of the cation lone electron pair in these compounds. Finally, our electronic band structure calculations show that alpha-As2Te3 is a semiconductor at 1 atm, which undergoes a trivial semiconducting-metal transition above 4 GPa. The absence of a pressure-induced electronic topological transition in alpha-As2Te3 is discussed.
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