title: Ab-initio study of structural, electronic, and transport properties of zigzag GaP nanotubes.
abstract: Stability and electronic properties of zigzag (3 ≤ n ≤ 16) gallium phosphide nanotubes (GaP NTs) have been analyzed by employing a systematic ab-intio approach based on density functional theory using generalized gradient approximation with revised Perdew Burke Ernzerhoff type parameterization. Diameter dependence of bond length, buckling, binding energy, and band gap has been investigated and the analysis shows that the bond length and buckling decreases with increasing diameter of the tube, highest binding energy of (16, 0) confirms this as the most stable amongst all the NTs taken into consideration. The present GaP NTs shows direct band gap and it increases with diameter of the tubes. Using a two probe model for (4, 0) NT the I-V relationship shows an exponential increase in current on applying bias voltage beyond 1.73 volt.
authors.affiliation: Advanced Materials Research Group, Computational Nanoscience & Technology Laboratory, ABV-Indian Institute of Information Technology & Management Gwalior (M.P.), Gwalior, 474015, India, profanurag@gmail.com.
authors.forename: Anurag
authors.initials: A
authors.lastname: Srivastava
authors.forename: Sumit Kumar
authors.initials: SK
authors.lastname: Jain
authors.forename: Purnima Swarup
authors.initials: PS
authors.lastname: Khare
mesh_terms: D000465:Algorithms; D003198:Computer Simulation; D004579:Electron Transport; D004583:Electrons; D005708:Gallium / Q000737:chemistry*; D007700:Kinetics; D008958:Models, Molecular; D015394:Molecular Structure; D043942:Nanotubes / Q000737:chemistry*; D010720:Phosphines / Q000737:chemistry*; D013816:Thermodynamics
chemical_list: D010720:Phosphines; C485338:gallium phosphide; D005708:Gallium