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Title: 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 (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.
Authors:
 [1] ;  [2] ; ; ;  [1] ;  [3] ;  [4]
  1. Institute of Microelectronics and Optoelectronics, Department of Information Science and Electronic Engineering, Zhejiang University, Hangzhou 310027 (China)
  2. (United States)
  3. State Key Laboratory of Silicon Materials, Department of Materials Science and Engineering, Zhejiang University, Hangzhou 310027 (China)
  4. Institute of Industrial Science, The University of Tokyo, Meguro, Tokyo 153-8505 (Japan)
Publication Date:
OSTI Identifier:
22308517
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 116; Journal Issue: 4; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
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