First-principles study of Si adatom on the ZnO honeycomb structure
| Autor: | Hamid Reza Alaei, Navid Roohandeh |
|---|---|
| Rok vydání: | 2021 |
| Předmět: |
010302 applied physics
Materials science Condensed matter physics Band gap Electron energy loss spectroscopy General Physics and Astronomy 01 natural sciences Optical conductivity Condensed Matter::Materials Science Honeycomb structure 0103 physical sciences Monolayer Density of states Honeycomb Electronic band structure |
| Zdroj: | Indian Journal of Physics. 96:441-451 |
| ISSN: | 0974-9845 0973-1458 |
| Popis: | We carried out a first-principles plane wave density functional calculation to study the electronic and optical properties of graphene-like honeycomb monolayer of ZnO with and without Si adsorption. The interesting physical behavior such as semimetallic properties with a considerable magnetic moment has revealed after Si adsorption, and so the adsorption can be applied for functionalizing of ZnO honeycomb structures. For comparing the dimensionality effects, we performed a brief study about three-dimensional (bulk) ZnO too, and as a result, we found that the ZnO in 2D monolayer honeycomb structure is extremely stable compared to its three-dimensional structure. Also, these stability results obtained from total energy calculation reveal that these graphene-like structures can be classified among ionic, wide band gap semiconductors where their band gaps are increased by modified Becke–Johnson (MBJ) corrections. The performed calculations included two related area: (1) the electronic structures as revealed through density of state, band structure, cohesive energy and bond lengths and (2) the optical properties as revealed through inter-band transition and inter-band absorption, dielectric response, optical conductivity and electron energy loss spectroscopy. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|
Full text from SpringerLink