First principles calculations study of crystallographic orientation effects on SiC/Ti and SiC/Cr interfaces. (April 2018)

• Record Type: Journal Article
• Authors: Li, Lei; Jin, Weichao; Yang, Huisheng; Gao, Kewei; Guo, Pengwen; Pang, Xiaolu; Volinsky, Alex A.
• Is Part Of: Microelectronics and reliability. Volume 83(2018)
• Page Start: 119
• Page End: 126
• Publication Date: 2018-04
• Subjects: Density functional theory -- Silicon carbide -- Interface -- Electronic structure; Electronic apparatus and appliances -- Reliability -- Periodicals; Miniature electronic equipment -- Periodicals; Appareils électroniques -- Fiabilité -- Périodiques; Équipement électronique miniaturisé -- Périodiques; Electronic apparatus and appliances -- Reliability; Miniature electronic equipment; Periodicals; 621.3815
• DOI: 10.1016/j.microrel.2018.02.019
• Languages: English
• ISSNs: 0026-2714

Abstract

Abstract: 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(11 2 ¯ 0)/Cr(001) interface having the highest value of W sep = 4.71 J/m 2 . By analyzing the electronic structures, it was found that the charge transfer between C and Cr is larger, leading to stronger chemical bonds. Highlights: The work of separation strongly depends on the crystallographic orientation. Relaxed SiC 11 2 ¯ 0 / Cr 001 has undergone strong atomic rearrangements. The charge transfer between C and Cr is larger, leading to stronger chemical bonds.