| Electronic properties of P2SiS (6, 6) compound as armchair nanotube: An ab initio study |
| Paper ID : 1537-ICNS |
| Authors |
|
parvin behzadi1, Seyed Ahmad Ketabi *1, peiman amiri2 1School of Physics, Damghan University, Damghan, Iran 2Department of Physics, Faculty of Science, Shahid Chamran University of Ahvaz, Ahvaz, Iran |
| Abstract |
| In this paper, the structural and electronic properties of P2SiS (6,6) armchair nanotube is studied and the results compare with the electronic properties of P2SiS nanosheet compound. The calculations performed based on the pseudo potential method in the framework of density functional theory (DFT) with generalized gradient approximation (GGA). We found that the nanosheet and armchair nanotube of P2SiS compound are semiconductor. Furthermore, the calculations for cohesive energy indicates the nanotube structures obtained by rolling up the P2SiS nanosheet compound are more stable compare to the P2SiS nanosheets |
| Keywords |
| DFT, P2SiS, nanotube, nanosheet |
| Status: Abstract Accepted (Poster Presentation) |
