Elasticity, Hardness and Thermal Conductivity of Si-Ge-Based Oxynitrides (SiGeN₂O)

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• 作者：Yingchun Ding ; Min Chen ; Wenjuan Wu ; Ming Xu
• 关键词：Density functional theory ; mechanical properties ; hardness ; thermal conductivity
• 刊名：Journal of Electronic Materials
• 出版年：2017
• 出版时间：January 2017
• 年：2017
• 卷：46
• 期：1
• 页码：510-519
• 全文大小：
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Optical and Electronic Materials; Characterization and Evaluation of Materials; Electronics and Microelectronics, Instrumentation; Solid State Physics;
• 出版者：Springer US
• ISSN：1543-186X
• 卷排序：46

文摘

Capitalizing on density functional theory, the novel Si-Ge-based oxynitrides (SiGeN₂O) have been studied in terms of mechanical and thermal properties. Regarding α- or β-SiGeN₂O, the SiGeN₂O exhibits smaller mechanical moduli, suggesting a compressible and soft material. Our calculated lattice constants of two SiGeN₂O phases are very consistent with other values. In addition, the hardness for SiGeN₂O is investigated in details according to different semi-empirical methods. The results indicate a small hardness of two phases of SiGeN₂O. Furthermore, the mechanical anisotropy, Debye temperature and the minimum thermal conductivity of two SiGeN₂O compounds are clearly estimated for both SiGeN₂O compounds. It is found that the SiGeN₂O compounds show low thermal conductivity, which is suitable to be used as a thermal barrier coating.