Structural phase transition and band gap of uniaxially deformed (6,0) carbon nanotube

Abstract

The atomic and band structures of the (6, 0) zigzag carbon nanotube at its axial elongation are calculated by semiempirical molecular orbital and by tight-binding methods. The ground state of the nanotube is found to have a Kekule structure with four types of bonds and difference between lengths of long and short bonds of about 0.005 nm. The structural phase transition is revealed at ≈ 9% elongation, resulting in a quinoid structure with two types of bonds. This structural phase transition is followed by the transition from a narrow gap to moderate gap semiconductor. Validity of the semiempirical PM3 method is discussed.

Glycine Active Sites Analysis from a Geometrical Perspective: A DFT Study

“…For the selected systems, GLY/G (XY), GLY/CN (YZ), and GLY/MoS 2 (XY) the band gaps have the following values: 1.95, 0.51, and 1.58 eV, respectively. For pristine G, CN (6,0) zigzag and MoS 2 , the band gaps have values of 0 eV, 0.19 eV and 1.8–1.9 eV, respectively. This indicates that for both 2D materials with carbon atoms, band gaps increase (materials adopt a more semiconductor behavior suitable for biosensing applications), in contrast to the MoS 2 band gap which slightly decreases (remains being a semiconductive material suitable for transistors in sensing devices). , …”

Prediction of the electronic structure of single-walled GeS nanotubes

“…Whereas, the structures of armchair (11,11) nanotube remain intact without any bond breaking within the strain of −8% to 8%, which demonstrates the large elastic range of armchair GeS nanotubes. N. A. Poklonski et al reported that the rst order deformation structure phase transition is revealed at the critical uniaxial elongation 9% for the (6, 0) CNT 57 and 5% for the (5, 5) CNT. 58 It is well known that the puckered structures such as black phosphorus can bear high strain without breaking the structure by changing their puckering angle.…”

Effect of Twisting and Stretching on Magneto Resistance and Spin Filtration in CNTs

“…The I-V characteristics and transmission spectrums are acquired by simulating this geometry. The parameters used in the simulation are in accordance with [22][23][24]. The basis set used is double zeta polarized for carbon nanotube and single zeta polarized for both CrO2 electrodes.…”