Structural and electronic properties of cubic boron nitride doped with zinc

Journal Article · Mon Jul 28 04:00:00 EDT 2014 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.4890607· OSTI ID:22308517

Li, Yubo ^[1]; Cheng, Tianyuan; Wang, Xiao; Jiang, Huaxing ^[1]; Yang, Hangsheng ^[2]; Nose, Kenji ^[3]

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1. Institute of Microelectronics and Optoelectronics, Department of Information Science and Electronic Engineering, Zhejiang University, Hangzhou 310027 (China)
2. State Key Laboratory of Silicon Materials, Department of Materials Science and Engineering, Zhejiang University, Hangzhou 310027 (China)
3. 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, Journal Name: Journal of Applied Physics Journal Issue: 4 Vol. 116; ISSN JAPIAU; ISSN 0021-8979
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
BORON NITRIDES
CARRIER DENSITY
CARRIERS
CRYSTAL STRUCTURE
DENSITY FUNCTIONAL METHOD
DOPED MATERIALS
ELECTRIC CONDUCTIVITY
ELECTRICAL PROPERTIES
ELECTRONEGATIVITY
FILMS
SIMULATION
VALENCE
ZINC ADDITIONS