Investigation of the structure and properties of rhombohedral Cu-Ge-Te alloys by ab initio calculations

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• 作者：Zhimei Sun^a ; ^b ; ^{zmsun@xmu.edu.cn} ; ^{zhmsun2@yahoo.com} ; Shiwen Tian^a ; Baisheng Sa^a
• 关键词：A. Ternary alloy systems ; B. Electronic structure of metals and alloys ; D. Defects ; constitutional vacancies ; E. Ab initio calculations ; E. Phase stability ; prediction
• 刊名：Intermetallics
• 出版年：2013
• 出版时间：January, 2013
• 年：2013
• 卷：32
• 期：Complete
• 页码：292-296
• 全文大小：885 K

文摘

Crystallization property of amorphous GeTe can be significantly improved by doping Cu. However, the effect of Cu on the structure and electrical properties of crystalline GeTe is not clear, which is of great?importance for phase-change memory. In this work, we have studied the effect of Cu on the structure and properties of crystalline GeTe by means of ab initio calculations. The results show that it is energetically favorable to obtain rhombohedral structured Cu_nGe_32-m-nTe₃₂ films by co-sputtering defective Ge_32-mTe₃₂ and Cu as characterized by the negative formation energies. The doped Cu has slight effect on the structure property and chemical bonding of GeTe but has remarkable effect on the electrical properties. The results show that Cu_nGe_32-nTe₃₂ alloys might be a good candidate material for phase-change memory.