First-principles calculations of structural stability, electronic, and electrical responses of GeC nanotube under electric field effect for use in nanoelectronic devices

Density functional theory (DFT) calculations at the B3LYP/6-31G* level were performed to investigate the effect of external electric field on the H-capped (6,0) zigzag single-walled germanium carbide nanotube (GeCNT). With increase in the applied external electric field strengths, the energy gap, dipole moment, and total energy of the (6,0) zigzag CNT is increased. The length, tip diameters, and electronic spatial extent of the nanotube do not significantly change with increasing electric field strength. Analysis of the structural parameters indicates that the resistance of nanotube against the applied parallel electric field is less than the resistance of nanotube against the applied transverse electric field. The large variations of energy gap, quantum molecular descriptors, dipole moment, molecular orbital energy, and total energy of the (6,0) zigzag germanium carbide nanotube with increase of the transverse electric field strengths shows that the transverse electric field has a much stronger interaction with the nanotube with respect to the parallel electric field strengths. Analysis of the parameters indicates that the properties of GeCNTs can be controlled by the proper external electric field for use in nano-electronic circuits. (C) 2012 Elsevier Ltd. All rights reserved.