科研Electronic and magnetic properties of CdSe nanoribbon_ First-principles calculations.pdfVIP

Physics Letters A 379 (2015) 41–46 Contents lists available at ScienceDirect Physics Letters A /locate/pla Electronic and magnetic properties of CdSe nanoribbon: First-principles calculations Guolong Yu a , Li Chen b , Xiang Ye a,∗ a Department of Physics, Shanghai Normal University, Shanghai 200234, PR China b School of Arts and Sciences, MCPHS University, Boston, MA 02115, USA a r t i c l e i n f o a b s t r a c t Article history: First-principles Density Functional Theory (DFT) calculations were carried out on electronic and mag- Received 24 September 2014 netic properties of cadmium selenide nanoribbons (CdSeNRs) with both zigzag and armchair edges. All Accepted 28 October 2014 armchair nanoribbons exhibit nonmagnetic and semiconducting behavior, regardless of ribbon widths Available online 31 October 2014 and their edge passivation status. Bare zigzag nanoribbons are found to be metallic and have non-zero Communicated by R. Wu net magnetic moments. The net magnetic moment of these ribbons increases as ribbon width increases. Keywords: However, when zigzag edges are passivated with hydrogen, a degeneracy between the up and down spin Cadmium selenide was found, which turns ribbons into nonmagnetic ones. Nanoribbons