First principles calculations study of crystallographic orientation effects on SiC/Ti and SiC/Cr interfaces

• Autores: Lei Li, Weichao Jin, Huisheng Yang, Kewei Gao, Pengwen Guo, Xiaolu Pang, A.A. Volinsky
• Localización: Microelectronics reliability, ISSN 0026-2714, Nº. 83, 2018, págs. 119-126
• Idioma: inglés
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• Resumen

  • First principles calculations of the SiC/Ti and SiC/Cr interfaces have been conducted based on the density functional theory, and adhesion properties along with the electronic structure were obtained. The crystallographic orientation dependence of the adhesion at the SiC/Ti and SiC/Cr interfaces has been investigated. The work of separation strongly depends on the crystallographic orientation with the SiC(112¯0)/Cr(001) interface having the highest value of Wsep = 4.71 J/m2. By analyzing the electronic structures, it was found that the charge transfer between C and Cr is larger, leading to stronger chemical bonds.