Two dimensional ice from first principals: opto-electronic properties
Paper ID : 1314-ICNS
Masumeh Alihosseini *1, Farhad Khoeini1, Mehdi Neek Amal2
1Department of Physics, Zanjan university, Zanjan, Iran
2Department of Physics, Shahid Rajaee University, Tehran, Iran.
The intercalated water into nanopores exhibits anomalous properties. Although the structural properties of two dimensional (2d-) ices have been extensively studied, much less is known about their electronic and optical properties. By using density functional theory (DFT), we calculate the key electronic and optical properties of 2d-ices. We obtained a direct and large band gap at the Γ point in the Brillouin zone about 5.495 eV and 5.5514 eV for the flat square ice (f-SQ) and the buckled square ice (b-SQ) and an indirect and large band gap about 5.55 eV and 5.02 eV for the rhombic ice (b-RH) and the hexagonal ice (HEX). It is seen that in contrast to the conduction bands, the O (H) atoms contribution in the valance band is larger (negligible). We also found that the absorption energy ranges are in the ultraviolet (UV) absorption spectra, i.e. 3 eV. We believe that our findings can give insights into the light absorption mechanism and corresponding absorption energy range which is needed for further experimental characterizations of 2d-ices.
Two dimensional ice, DFT, opto-electronic properties
Status : Abstract Accepted (Poster Presentation)