Structural and electronic properties of cubic boron nitride doped with zinc
- Institute of Microelectronics and Optoelectronics, Department of Information Science and Electronic Engineering, Zhejiang University, Hangzhou 310027 (China)
- State Key Laboratory of Silicon Materials, Department of Materials Science and Engineering, Zhejiang University, Hangzhou 310027 (China)
- Institute of Industrial Science, The University of Tokyo, Meguro, Tokyo 153-8505 (Japan)
Structural and electronic properties of Zn-doped cubic boron nitride (cBN) were investigated via first principle calculation based on density functional theory. Our simulation suggests that Zn can substitute for both B (Zn{sub B}) and N (Zn{sub N}) atom; Zn{sub B} is energetically favorable, and Zn{sub N} can only be prepared under B-rich conditions. Zn{sub B} induced a shallow acceptor level; however, the large difference in electronegativity between Zn and N makes the acceptor level strongly localized, which reduces effective carrier density. In the case of Zn{sub N}, both deep acceptor levels within band gap and shallow acceptor levels at the top of valence band were induced, which produced more free carriers than Zn{sub B}. The calculated results account for experimental results of enhanced electric conductivity of Zn-doped cBN films prepared under B-rich conditions.
- OSTI ID:
- 22308517
- Journal Information:
- Journal of Applied Physics, Vol. 116, Issue 4; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-8979
- Country of Publication:
- United States
- Language:
- English
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