Structural and electronic properties of FeCl3 and CrO3 interacting with GaP nanotubes from DFT calculations

Abstract

Density functional theory based calculations were performed to study the modification of the electronic and structural properties originating from the interaction between the (10,0) GaPNT and the FeCl₃ and CrO₃ compounds, using the software SIESTA. The results show that, for both compounds interacting with the GaPNT, the structures remained practically the same with a small deformation. In all studied systems, FeCl₃ acts as an acceptor of electrons while CrO₃ as an electron donor. The binding energy showed that both the FeCl₃ and CrO₃ compounds interact strongly with the GaPNT through a chemisorption process. Projected density of states analysis shows that the electronic properties were drastically modified with the adsorption of the FeCl₃ compound on the GaPNT due to the appearance of localized states in the gap region. In all systems, the band gap was reduced except in the case of CrO₃ adsorbed outside the GaPNT, in which the band gap was increased. In the case of FeCl₃ adsorbed inside the GaPNT, the system became metallic, while all the other systems remained semiconductors.