The electronic and Magnetic Properties of Chemically Decorated Boron Nitride Sheet
The electronic and magnetic properties of the boron nitride (BN) sheets with different chemical decoration are investigated using the firstprinciples plane-wave calculations within density functional theory (DFT). It is demonstrated that bare BN sheets are nonmagnetic semiconductors with wide band gaps, and a metallic-semiconducting-halfmetallic transition with a nonmagnetic- magnetic transfer can be realized through chemical decoration. Specifically, BN sheets modified by H with zigzag configuration still behave as semiconductors, while with armchair configuration are metallic. Nevertheless, decorating BN sheets by F or OH with zigzag configuration reveal half-metallic properties, then with armchair configuration present spinpolarized semiconducting characteristics. The results may be of importance in designing BN-based electronic devices for nanoelectronic applications.
boron nitride sheets chemical decoration electronic properties
Qing Zhou Wei Jiang An-Long Kuan Hong-Kuan Yuan Hong Chen
School of Physical Science and Technology, Southwest University, Chongqing, 400715, Peoples Republic of China
国际会议
合肥
英文
1439-1443
2011-09-23（万方平台首次上网日期，不代表论文的发表时间）