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

Abstract 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 −2.10 eV. Compared to SiCNTs, boron nitride nanotubes (BNNTs) have weaker interaction strength with the FeP molecule with −0.34 eV 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.