Ab initio insights on the effect of embedding lanthanide atoms on nitrogenated holey doped graphene (g-C2N). Issue 15 (21st March 2018)

• Record Type: Journal Article
• Authors: Ouma, Cecil Naphtaly Moro; Obodo, Kingsley Onyebuchi; Braun, Moritz; Amolo, George Odhiambo
• Is Part Of: Journal of materials chemistry. Volume 6:Issue 15(2018)
• Page Start: 4015
• Page End: 4022
• Publication Date: 2018-03-21
• Subjects: Materials -- Periodicals; Chemistry, Analytic -- Periodicals; Optical materials -- Research -- Periodicals; Electronics -- Materials -- Research -- Periodicals; 543.0284
• DOI: 10.1039/c8tc00474a
• Languages: English
• ISSNs: 2050-7526

Abstract

Abstract : Tuning the properties of g-C2 N through embedding of lanthanide ions. Abstract : Within the density functional theory formalism with the Hubbard correction (DFT+ U ) we explore how the structural, electronic and magnetic properties of nitrogenated holey doped graphene (g-C2 N) can be tuned through embedding of lanthanide atoms. The lanthanide atoms considered in this study were Nd, Pm, Sm, Eu, Gd, Er, Tm, Yb and Lu. With the exception of Yb and Lu embedding for which a reduction in band gap (red shift) was observed, lanthanide ion embedding was found to lead to g-C2 N exhibiting half metallicity. The calculated binding energies indicate that it is possible to embed lanthanide atoms into the matrix of g-C2 N and from the calculated clustering energies, lanthanide atoms were found to exhibit dispersive distribution void of cluster formation. Lanthanide ion embedding lowered the workfunction of g-C2 N and also lead to g-C2 N being magnetic. This study provides significant insights that can be used in the realization of 2D nanoscale devices for electronic, thermionic and spintronic applications.