Electronic and optical properties of the O-terminated AlN nanoribbons: First-principles study

We perform first-principles calculations based on density functional theory to study the electronic and optical properties of the O-terminated AIN nanoribbons (AINNR) with both zigzag and armchair edges (ZAINNR and AAINNR) of different widths. The results show that ZAINNR with six zigzag chains across the ribbon width (6-ZAINNR) presents metallic properties and AAINNR with sixteen dimer lines across the ribbon width (16- AAINNR) is semimetallic because of the terminated 0 atoms. The dielectric function of 6- and 12-ZAINNR or 7- and 16-AAINNR is similar independent of the nanoribbon width if they have the same edge shape, but the wider one has a weak red shift and in the visible range (1.6-3.0 eV) the systems can be seen as optically transparent materials. The peaks of the energy loss correspond to the trailing edges in the reflection spectra. (C) 2015 Elsevier Ltd. All rights reserved.