Density functional theory analysis of dopants in cupric oxide

• Main Authors: Zhang, Zhen, Pham, Thien Viet, Zhao, Yang, Wu, Ping, Wang, Junling, Peng, Yuan
• Other Authors: School of Materials Science & Engineering
• Format: Article
• Language: English
• Published: 2013
• Subjects: DRNTU::Engineering::Materials::Metallic materials
• Online Access: https://hdl.handle.net/10356/95041; http://hdl.handle.net/10220/9261
• Institution: Nanyang Technological University

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...