Density functional theory analysis of dopants in cupric oxide

• Main Authors: Zhang, Zhen, Pham, Thien Viet, Zhao, Yang, Wu, Ping, Wang, Junling, Peng, Yuan
• 其他作者: School of Materials Science & Engineering
• 格式: Article
• 語言: English
• 出版: 2013
• 主題: DRNTU::Engineering::Materials::Metallic materials
• 在線閱讀: https://hdl.handle.net/10356/95041; http://hdl.handle.net/10220/9261

Fabrication of both p-type and n-type cupric oxide is of great importance for the large-scale photovoltaic application. Our first-principles density functional theory calculations confirm that copper vacancy can lead to good p-type conduction in CuO, while oxygen vacancy is a deep donor. To investig...