Controlling Na diffusion by rational design of Si-based layered architectures

• Main Authors: Kulish, Vadym V., Malyi, Oleksandr I., Ng, Man-Fai, Chen, Zhong, Manzhos, Sergei, Wu, Ping
• Other Authors: School of Materials Science & Engineering
• Format: Article
• Language: English
• Published: 2014
• Subjects: DRNTU::Engineering::Materials::Microelectronics and semiconductor materials
• Online Access: https://hdl.handle.net/10356/104543; http://hdl.handle.net/10220/20247

By means of density functional theory, we systematically investigate the insertion and diffusion of Na and Li in layered Si materials (polysilane and H-passivated silicene), in comparison with Si bulk. It is found that Na binding and mobility can be significantly facilitated in layered Si structures...