Structural and electronic properties of metalloporphyrin (MP, M=Fe, Co and Zn) adsorbed on single walled BNNT and SiCNT

• Published in: Applied surface science 2016-01, Vol.360, p.69-76
• Main Authors: Rezvani, M., Darvish Ganji, M., Jameh-Bozorghi, S.
• Format: Article
• Language: English
• Subjects: Adsorption; BNNT; DFT; Metalloporphyrin; Nano-sensors; SiCNTs
• ISSN: 0169-4332; 1873-5584
• DOI: 10.1016/j.apsusc.2015.11.001

First-principles calculations showed that SiCNTs is a very promising candidate for metalloporphyrin adsorption and sensing/detection. •Theoretical study of MPs adsorption on SiCNT and BNNT were studied.•The interaction FeP with SiCNT is stronger than the other counterparts.•The interaction of FeP with SiCNT is six times stronger than with BNNT.•The FeP-BNNT complex might be suitable material for spintronics.•SiCNTs are very promising candidate for MPs adsorption and sensing. In the present work, we report a detailed theoretical investigation of a series of metalloporphyrin, MP (M=FeP, CoP and ZnP), molecules interacting with silicon carbide nanotube (SiCNT) by means of density functional theory (DFT) calculations. In all calculations, we used the Perdew–Burke–Erzenhof (PBE) functional as employed in the SIESTA package. The detailed analysis of the structural and electronical properties of various optimized configurations is performed. The results show that among the MPs, adsorption of FeP molecule on the Si site with zigzag orientation is the most energetically preferable with a binding energy of −2.10eV. Compared to SiCNTs, boron nitride nanotubes (BNNTs) have weaker interaction strength with the FeP molecule with −0.34eV of binding energy. We have analyzed charge transfer between two interacting species trough well-known Mulliken, Hirshfeld and Voronoi charges analysis for aforementioned systems. The spin-polarized DFT calculations showed that the density of states (DOSs) are spin-polarized for the Fe-BNNT complex while the spin-polarization of the DOS spectra turn out to be less notable for MP-SiCNT complexes. Our results propose that FeP-SiCNT complex could be used for interesting applications in solar cell technology and nano-biosensors while FeP-BNNT complex might be considered for spintronic molecular devices.