Doping induced structural stability and electronic properties of GaN nanotubes.
The present paper discusses the effect of manganese doping on the structural stability and electronic band gap of chiral (2, 1), armchair (3, 3), and zigzag ((6, 0) and (10, 0)) single walled GaN nanotube by using density functional theory based Atomistix Toolkit (ATK) Virtual NanoLab (VNL). The structural stability has been analyzed in terms of minimum ground state total energy, binding, and formation energy. As an effect of Mn doping (1-4 atoms), all the GaN nanotubes taken into consideration show semiconducting to metallic transition first and after certain level of Mn doping changes its trend.
Advanced Materials Research Group, Computational Nano Science & Technology Lab, ABV-Indian Institute of Information Technology & Management Gwalior (M.P.) 474015, India.
Anurag
0000-0002-7046-405X
A
Srivastava
Advanced Materials Research Group, Computational Nano Science & Technology Lab, ABV-Indian Institute of Information Technology & Management Gwalior (M.P.) 474015, India ; School of Nanotechnology, Rajiv Gandhi Proudyogiki Vishwavidyalaya Bhopal (M.P.) 462033, India.
Mohammad Irfan
MI
Khan
Advanced Materials Research Group, Computational Nano Science & Technology Lab, ABV-Indian Institute of Information Technology & Management Gwalior (M.P.) 474015, India.
Neha
N
Tyagi
School of Nanotechnology, Rajiv Gandhi Proudyogiki Vishwavidyalaya Bhopal (M.P.) 462033, India.
Purnima
P
Swaroop Khare
D004553:Electric Conductivity; D005708:Gallium / Q000737:chemistry*; D008345:Manganese / Q000737:chemistry; D008958:Models, Molecular; D008968:Molecular Conformation; D037742:Nanotubes, Carbon / Q000737:chemistry*
D037742:Nanotubes, Carbon; C473348:gallium nitride; D008345:Manganese; D005708:Gallium