Electronic and magnetic properties of substituted BN sheets: A density functional theory study

Journal Article · Fri Apr 15 00:00:00 EDT 2011 · Physical Chemistry Chemical Physics. PCCP, 13(16):7378-7383

DOI:https://doi.org/10.1039/C0CP02001J· OSTI ID:1012877

Zhou, Yungang; Yang, Ping; Wang, Zhiguo; Zu, Xiaotao T; Xiao, Hai Yan; Sun, Xin; Khaleel, Mohammad A; Gao, Fei

Using density functional calculations, we investigate the geometries, electronic structures and magnetic properties of hexagonal BN sheets with 3d transition metal (TM) and nonmetal atoms embedded in three types of vacancies: VB, VN, and VB+N. We show that some embedded configurations, except TM atoms in VN vacancy, are stable in BN sheet and yield interesting phenomena. For instance, the band gaps and magnetic moments of BN sheet can be tuned depending on the embedded dopant species and vacancy type. In particular, embedment such as Cr in VB+N, Co in VB, and Ni in VB leads to half-metallic BN sheets interesting for spin filter applications. From the investigation of Mn-chain (CMn) embedments, a regular 1D structure can be formed in BN sheet as an electron waveguide, a metal nanometer wire with a single atom thickness.

• Research Organization: Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Sciences Lab. (EMSL)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 1012877
• Report Number(s): PNNL-SA-77982; 39732; KC0201020; TRN: US201110%%395
• Journal Information: Physical Chemistry Chemical Physics. PCCP, 13(16):7378-7383, Vol. 13, Issue 16; ISSN 1463-9076
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
ATOMS
ELECTRONIC STRUCTURE
ELECTRONS
FUNCTIONALS
MAGNETIC MOMENTS
MAGNETIC PROPERTIES
NONMETALS
SPIN
THICKNESS
TRANSITION ELEMENTS
VACANCIES
Electronic properties
Magnetic properties
BN sheets
Ab initio calculation
Environmental Molecular Sciences Laboratory