Aluminum and Vacancy Defects on Electronic and Magnetic Properties of BN Sheet: A Density Functional Theory Study

作者：Elahi Smohammad^*; Valedbaigi Shahoo

来源：Fullerenes, Nanotubes, and Carbon Nanostructures, 2015, 23(2): 113-119.

DOI：10.1080/1536383X.2013.787597

• BN sheets
• density functional theory
• density of states
• band structure
• vacancy

The effects of Al doping on the structural, electronic, and magnetic properties of Graphitic boron nitride (BN) sheets are investigated by using density functional theory. The optimized structure of BN sheets are calculated with full optimization method. Al atoms replaced with either B or N atom in a BN sheet. We found that while the replacement of B atoms with Al atoms leaves the semiconductor behavior of the BN sheet unchanged, on the other hand the replacement of N atoms with Al atoms leads to metallic behavior. By using the local spin density function theory, the spin up and spin down states in each cases are studied. We also simulated the effect of nitrogen vacancy (VN) and boron vacancy (VB) in electronic properties of BN sheet. Our results showed that with the selective Al addition or removing of B or N atoms in BN sheet, the controlling of magnetic and electronic properties of BN sheet were possible.

• 出版日期2015