Electronic and magnetic properties of CdSe nanoribbon: First-principles calculations

• Electronic and magnetic properties of CdSe nanoribbons are studied by DFT method.
• Armchair nanoribbons are found to be nonmagnetic and semiconducting.
• Bare zigzag nanoribbons show magnetic and metallic behavior.
• Bare zigzag nanoribbons will transfer to nonmagnetic metal by edge H-passivation.

First-principles Density Functional Theory (DFT) calculations were carried out on electronic and magnetic properties of cadmium selenide nanoribbons (CdSeNRs) with both zigzag and armchair edges. All armchair nanoribbons exhibit nonmagnetic and semiconducting behavior, regardless of ribbon widths and their edge passivation status. Bare zigzag nanoribbons are found to be metallic and have non-zero net magnetic moments. The net magnetic moment of these ribbons increases as ribbon width increases. However, when zigzag edges are passivated with hydrogen, a degeneracy between the up and down spin was found, which turns ribbons into nonmagnetic ones.