Structural and electronic properties of cubic boron nitride doped with zinc

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 (ZnB) and N (ZnN) atom; ZnB is energetically favorable, and ZnN can only be prepa...

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Bibliographic Details
Published inJournal of applied physics Vol. 116; no. 4
Main Authors Li, Yubo, Cheng, Tianyuan, Wang, Xiao, Jiang, Huaxing, Yang, Hangsheng, Nose, Kenji
Format Journal Article
LanguageEnglish
Published Melville American Institute of Physics 28.07.2014
Subjects
Applied physics
BORON NITRIDES
CARRIER DENSITY
CARRIERS
Case depth
CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
CRYSTAL STRUCTURE
Cubic boron nitride
DENSITY FUNCTIONAL METHOD
Density functional theory
DOPED MATERIALS
ELECTRIC CONDUCTIVITY
ELECTRICAL PROPERTIES
Electrical resistivity
ELECTRONEGATIVITY
Electronic properties
First principles
Mathematical analysis
SIMULATION
VALENCE
Valence band
Zinc
ZINC ADDITIONS
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Summary: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 (ZnB) and N (ZnN) atom; ZnB is energetically favorable, and ZnN can only be prepared under B-rich conditions. ZnB 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 ZnN, 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 ZnB. The calculated results account for experimental results of enhanced electric conductivity of Zn-doped cBN films prepared under B-rich conditions.
ISSN:0021-8979
1089-7550
DOI:10.1063/1.4890607