Electronic and Magnetic Properties of Metal-Doped BN Sheet: A First-Principles Study

Journal Article · Wed Jul 21 04:00:00 EDT 2010 · Physical Chemistry Chemical Physics. PCCP, 12(27):7588 - 7592

DOI:https://doi.org/10.1039/B918183K· OSTI ID:991589

Zhou, Yungang; Xiao-Dong, J; Wang, Zhiguo; Xiao, Haiyan Y; Gao, Fei; Zu, Xiaotao T

Electronic and magnetic properties of BN sheet doped with 3d transition metals (Fe, Co and Ni) have been investigated using ab initio calculations. Our calculations show many interesting physical properties in metal-doped BN sheet. Fe-doped BN sheet is a half-metal with the magnetic moment of 2.0 μB, and Co-doped BN sheet becomes a narrow-gap semiconductor with the magnetic moment of 1.0 μB. However, no magnetic moment is induced on Ni-doped BN sheet, which has the same band gap as pristine BN sheet. Furthermore, Fe atom is easy to form isolated particle on BN sheet, while Ni and Co atoms are likely to form sheet-supported metal nanotemplate. These results are useful for spintronics application and could help in the development of magnetic nanotructures and metallic nanotemplate at room temperature.

• Research Organization: Pacific Northwest National Laboratory (PNNL), Richland, WA (US)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 991589
• Report Number(s): PNNL-SA-72761; KC0201020
• Journal Information: Physical Chemistry Chemical Physics. PCCP, 12(27):7588 - 7592, Journal Name: Physical Chemistry Chemical Physics. PCCP, 12(27):7588 - 7592 Journal Issue: 27 Vol. 12; ISSN 1463-9076
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
ATOMS
Boron Nitride
Doping
Electronic properties
MAGNETIC MOMENTS
MAGNETIC PROPERTIES
Magnetic properties
PHYSICAL PROPERTIES
TRANSITION ELEMENTS