QC460 : Investigation of stability and electronic stracture of double-walled Gallium-Arsenide (GaAs) nanotubes by density functional theory
Thesis > Central Library of Shahrood University > Physics > MSc > 2019
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Abstarct: Gallium arsenide GaAs nanotubes have a wide range of applications due to their specific properties, such as high chemical and thermal stability and oxidation resistance. In this study, the structural, electronic and stability properties of pure and Al-doped double-walled GaAs nanotubes are investigated using density functional theory baxsed on van der Waals forces (VDW-DFT) with pseudopotential method by SIESTA computational code. The calculations have been done on armchair (4,4)@(n,n) and (5,5)@(n,n) with (n=7-15) and zigzag (6,0)@(n,0) and (7,0)@(n,0) with (n=11-18) pure double-walled GaAs nanotubes. The results of the stability study of pure double-walled nanotubes show that the armchair pure double walled GaAs nanotubes with the difference chirality of 5, (n,n)@(n+5,n+5) and inter-wall space of 5.4 Å and the zigzag nanotubes with the difference chirality of 8, (n,0)@(n+8,0) and inter-wall space 4.9 Å are the most stable structures. Studying the band structure shows that all pure armchair and zigzag nanotubes are semiconductors. Band gap of the double-walled GaAs nanotubes have increasing trend with increasing the diameter of the nanotubes and the process of change is slower in the higher diameters. Double-walled armchair nanotubes (4,4)@(n,n) with (n=9-13) and (5,5)@(n,n) with (n=10-15) and zigzag nanotubes (6,0)@(n,0) with (n=14-18) and (7,0)@(n,0) with (n=15-18) are doped with Al atoms, which is the most stable nanotube after doping in the form of armchair structure are (4,4)@(10,10) and (5,5)@(11,11) with the formation energy of about -0.75 eV and the chirality difference 6, and in the zigzag structure, the (6,0)@(15,0) and (7,0)@(16,0) with the formation energy of about -0.63 eV and -1.41 eV and the chirality difference 9 are the most stable structure.
Keywords:
#double-walled GaAs nanotubes #density functional theory baxsed on van der Waals forces (VDW-DFT) #SIESTA code #band gap #stability #formation energy.
Keeping place: Central Library of Shahrood University
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Keeping place: Central Library of Shahrood University
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