arXiv subjects

Shixuan Du

Publications and source records attributed to Shixuan Du.

40 records · Page 3Linked to original sources

arXiv2013

Spatial Imaging of Landé g Factor through Extended Kondo Effect in a Single Magnetic Molecule

A methodology of atomically resolved Landé g factor mapping of a single molecule is reported. Mn(II)-phthalocyanine (MnPc) molecules on Au(111) surface can be dehydrogenated via atomic manipulation with manifestation of tailored extended Kondo effect, which can allow atomically resolved imaging of the Landé g factor inside a molecule for the first time. By employing dehydrogenated MnPc molecules with removal of six H atoms (-6H-MnPc) as an example, Landé g factor of atomic constituents of the molecule can be obtained, therefore offering a unique g factor mapping of single molecule. Our results open up a new avenue to access local spin texture of a single molecule.

cond-mat.mes-hall↗

arXiv2013

The Origin of Half-Metallicity in Conjugated Electron System -- a Study on Transition Metal Doped Graphyne

We studied the mechanism of half-metallicity (HM) formation in transition metal doped (TM) conjugated carbon based structures by first-principles electronic structure simulations. It is found that the HM is a rather complex phenomenon, determined by the ligand field splitting of d-orbitals of the transition metal (TM) atoms, the exchange splitting and the number of valence electrons. Since most of the conjugated carbon based structures possess ligands with intermediate strength, the ordering of the d-orbital splitting is similar in all structures, and the HM properties evolve according to the number of valence electrons. Based on this insight we predict that Cr-, Fe-, Co-doped graphyne will show HM, while Mn- and Ni-doped graphyne will not. By tuning the number of valence electron, we are thus able to control the emergence of HM and control the energy gaps evolving in majority or minority spin channels.

cond-mat.mes-hall↗

arXiv2012

Graphyne- and Graphdiyne-based Nanoribbons: Density Functional Theory Calculations of Electronic Structures

We report on the configurations and electronic properties of graphyne and graphdiyne nanoribbons with armchair and zigzag edges investigated with first principles calculations. Our results show that all the nanoribbons are semiconductors with suitable band gaps similar to silicon. And their band gaps decrease as widths of nanoribbons increase. We also find that the band gap is at the Gamma point for all graphdiyne ribbons and it is at the X point for all graphyne ribbons. Of particular interest, the band gap of zigzag graphyne nanoribbons show a unique step effect as the width increases. This property is good for tuning of the energy band gap, as in a certain range of the ribbon width, the energy gap remains constant and in reality the edge cannot be as neat as that in a theoretic model.

cond-mat.mes-hall↗

arXiv2011

Silicon Layer Intercalation of Centimeter-Scale, Epitaxially-Grown Monolayer Graphene on Ru(0001)

We develop a strategy for graphene growth on Ru(0001) followed by silicon-layer intercalation that not only weakens the interaction of graphene with the metal substrate but also retains its superlative properties. This G/Si/Ru architecture, produced by silicon-layer intercalation approach (SIA), was characterized by scanning tunneling microscopy/spectroscopy and angle resolved electron photoemission spectroscopy. These experiments show high structural and electronic qualities of this new composite. The SIA allows for an atomic control of the distance between the graphene and the metal substrate that can be used as a top gate. Our results show potential for the next generation of graphene-based materials with tailored properties.

cond-mat.mtrl-sci↗