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© Centre for Modeling & Simulation, Savitribai Phule Pune University
| Title | Ab-initio electronic structure of corrugated graphene and adsorption of water molecule on corrugated graphene |
| Author/s |
Nilakantha Tripathy
Centre for Modeling and Simulation, Savitribai Phule Pune University, Pune 411 007 India Bhalchandra S Pujari Centre for Modeling and Simulation, Savitribai Phule Pune University, Pune 411 007 India |
| Abstract | We have model the corrugated graphene by applying strain and breaking the symmetry of pure graphene. In the present study, we are not using any substrate. Electronic properties like bandstructure and density of states are studied for corrugated graphene as well as pure graphene. We have not found any opening in band as reported by A. Rossi etal.. We expect that band gap will open by applying higher strain to the pure graphene. Adsorption of water molecule on corrugated graphene is stuided by taking into account van der waal’s interaction correction. Water molecule prefers the valley region of the corrugated graphene.We have model the corrugated graphene by applying strain and breaking the symmetry of pure graphene. In the present study, we are not using any substrate. Electronic properties like bandstructure and density of states are studied for corrugated graphene as well as pure graphene. |
| Keywords | graphene, DFT, electronic structure |
| Download | Journal |
| Citing This Document | Nilakantha Tripathy, Bhalchandra S Pujari, Ab-initio electronic structure of corrugated graphene and adsorption of water molecule on corrugated graphene. Technical Report CMS-TR-20190711 of the Centre for Modeling and Simulation, Savitribai Phule Pune University, Pune 411007, India (2019); available at http://cms.unipune.ac.in/reports/. |
| Notes, Published Reference, Etc. | |
| Contact | bspujari@cms.unipune.ac.in |
| Supplementary Material |