Structural and electronic properties of FeCl 3 and CrO 3 interacting with GaP nanotubes from DFT calculations

• Published in: New journal of chemistry 2021-06, Vol.45 (21), p.9483-9490
• Main Authors: Caetano, Caio Vinícius, Guerini, Silvete, Silva, Augusto César Azevedo, de Jesus Gomes Varela Júnior, Jaldyr
• Format: Article
• Language: English
• ISSN: 1144-0546; 1369-9261
• DOI: 10.1039/D1NJ01416A

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 FeCl 3 and CrO 3 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, FeCl 3 acts as an acceptor of electrons while CrO 3 as an electron donor. The binding energy showed that both the FeCl 3 and CrO 3 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 FeCl 3 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 CrO 3 adsorbed outside the GaPNT, in which the band gap was increased. In the case of FeCl 3 adsorbed inside the GaPNT, the system became metallic, while all the other systems remained semiconductors.