Feng Li

University of Jinan (Jinan, China), Chi-nan-shih, Shandong Sheng, China

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Publications (52)90.4 Total impact

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    ABSTRACT: We performed extensively density functional theory (DFT) calculations of palladium (Pd) and gold (Au) alloy clusters adsorbed on graphene monolayer, in order to clarify the geometries and charge transfer of Pd-Au bimetal alloy clusters on graphene. It is found that Pd/Au cluster prefers to bind with graphene through Pd atoms, with strong p-d hybridization between graphene and Pd atoms. Although gold atom has an unpaired electron, the magnetic moments are mainly contributed by palladium. Compared with Pd-Au bimetal, the bond between Au atoms are stronger, therefore, gold atoms form a gold cap covering Pd cluster. Further Bader charge analysis demonstrates that Pd in alloy cluster tends to lose electrons, and the number of charge transfer increases with the introduction of graphene monolayer. Gold atoms and graphene have a synergy to to improve the electron loss on Pd atom, weakening the adsorption of anion, which is expected to prevent the poisoning on Pd nanocatalyst and enhance the catalytic reactivity of alloy clusters. However, the Au-Au coupling could weaken their ability to gain electrons from Pd significantly. So it is an important task for experimental researches to find a way to disperse gold atoms as far as possible to improve the catalytic properties of Pd/Au alloy cluster.
    RSC Advances 10/2014; · 3.71 Impact Factor
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    ABSTRACT: We perform first-principles calculations to study the geometric, energetics and electronic properties of graphene supported on BC3 monolayer. The results show that graphene interacts overall weakly with BC3 monolayer via van der Waals interaction. The energy gap of graphene can be up to ~ 0.162 eV in graphene/BC3 heterobilayers (G/BC3 HBL), which is large enough for the gap opening at room temperature. We also find that the interlayer spacing and in-plane strain can tune the band gap of G/BC3 HBLs effectively. Interestingly, the characteristics of Dirac cone with nearly linear band dispersion relation of graphene can be preserved, accompanied by a small electron effective mass, and thus the higher carrier mobility is expected yet. These findings provide a possible way to design effective FETs out of graphene on BC3 substrate.
    Physical Chemistry Chemical Physics 09/2014; · 4.20 Impact Factor
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    ABSTRACT: Structural, electronic and optical properties have been calculated for Tin dioxide nanoribbons (SnO2 NRs) with both zigzag and armchair shaped edge by first principle spin polarized total energy calculation. We find that both zigzag and armchair SnO2NR have indirect band gaps. The band gap oscillates between the maximum of 3.38eV and the minimum of 1.69eV and eventually levels off to a certain value of 2.09eV for armchair nanoribbons, while for zigzag nanoribbons, the band gap oscillates between the maximum of 2.25eV to the minimum of 2.04eV and eventually levels off to 2.18eV. Our investigation further reveals that the optical absorption capacity enhanced with increasing the ribbon width for both Z-SnO2NRs and A-SnO2NRs. More interesting, when introducing Ag impurities, the optical absorption edge shift to low energy region. These findings can be a useful tool for the design of new generation of materials with improved solar radiation absorption. Key words: Tin dioxide; nanoribbons; Ag-doped; electronic structure; optical properties.
    RSC Advances 08/2014; · 3.71 Impact Factor
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    ABSTRACT: We performed first-principles calculations to study the adsorption characteristics of alkali, alkali-earth, group III, and 3d transition-metal (TM) adatoms on germanene. We find that the adsorption of alkali or alkali-earth adatoms on germanene has minimal effects on geometry of germanene. The significant charge transfer from alkali adatoms to germanene leads to metallization of germanene, whereas alkali-earth adatom adsorption, whose interaction is a mixture of ionic and covalent, results in semiconducting behavior with an energy gap of 17-29 meV. For group III adatoms, they also bind germanene with mixed covalent and ionic bonding character. Adsorption characteristics of the transition metals (TMs) are rather complicated, though all TM adsorptions on germanene exhibit strong covalent bonding with germanene. The main contributions to the strong bonding are from the hybridization between the TM 3d and Ge pz orbitals. Depending on the induced-TM type, the adsorbed systems can exhibit metallic, half-metallic, or semiconducting behavior. Also, the variation trends of the dipole moment and work function with the adsorption energy across the different adatoms are discussed. These findings may provide a potential avenue to design new germanene-based devices in nanoelectronics.
    Physical Chemistry Chemical Physics 06/2014; · 4.20 Impact Factor
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    ABSTRACT: In this theoretical work, we perform first-principles calculation to study the geometric, electronic, and magnetic properties of the two-dimensional germanene and silicene hybrid sheet (GeSiHS) saturated with brominate atoms (Br). Although the pristine GeSiHS is semi-metallic, half-saturation on only a single side of Si atoms with Br results in the localized and unpaired electrons in unsaturated Ge atoms, showing long-range ferromagnetic (FM) properties with a high Curie temperature. Interestingly, half-brominated GeSiHS exhibits half-metallic character with 100% spin-polarized currents at the Fermi level. These findings provide the possibility of GeSiHS as promising building blocks for spintronic devices.
    Solid State Communications 01/2014; 191:49–53. · 1.53 Impact Factor
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    ABSTRACT: The electronic structure and optical properties of Mn and B, C, N co-doped molybdenum disulfide (MoS2) monolayers have been investigated through first-principles calculations. It is shown that the MoS2 monolayer reflects magnetism with a magnetic moment of 0.87 μB when co-doped with Mn-C. However, the systems co-doped with Mn-B and Mn-N atoms exhibit semiconducting behavior and their energy bandgaps are 1.03 and 0.81 eV, respectively. The bandgaps of the co-doped systems are smaller than those of the corresponding pristine forms, due to effective charge compensation between Mn and B (N) atoms. The optical properties of Mn-B (C, N) co-doped systems all reflect the redshift phenomenon. The absorption edge of the pure molybdenum disulfide monolayer is 0.8 eV, while the absorption edges of the Mn-B, Mn-C, and Mn-N co-doped systems become 0.45, 0.5, and 0 eV, respectively. As a potential material, MoS2 is widely used in many fields such as the production of optoelectronic devices, military devices, and civil devices.
    Nanoscale Research Letters 01/2014; 9(1):554. · 2.52 Impact Factor
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    ABSTRACT: The intriguing electronic and magnetic properties of silicane and hybrid silicane─silicene nanoribbons are investigated by means of first-principles calculations. Both armchair and zigzag silicane nanoribbons are nonmagnetic semiconductors. Meanwhile, the band gap of armchair hybrid silicane─silicene nanoribbons without spin-split, which is mainly determined by the silicene part, can be separated into three different families. The energy gap of the zigzag counterparts depends on the hydrogenation of the zigzag silicon chain at the silicane─silicene interface. Thus, controlling the hydrogenation ratio along the ribbon width can provide a basis for modulating the electronic and magnetic properties of the zigzag hybrid nanoribbons.
    Chemical Physics Letters 01/2014; · 2.15 Impact Factor
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    ABSTRACT: Energetic and structural properties of gold atom (Au) and gold dimer (Au dimer) adsorbed on pristine and defective graphene (Gra) and boron nitride monolayer (BN) are investigated using density functional theory. Substitutional doping models in the neutral charge state are considered by replacing the C site in graphene with B or N atom impurities (Gra-CB and Gra-CN) or by doping the B or N sites in the BN sheet by a C atom (BN-BC and BN-NC). It is shown that while the binding of Au/Au-dimer to a pristine support is weak, stronger binding could be achieved by introducing a defect in the surface indicating that defects can trap metal atoms. It is found that Gra-CB and BN-NC support Au/Au-dimer well and BN-NC is more preferable from aspect of adsorption energy. Interaction between Au/Au-dimer and the BN-NC substrates is explained by assigning appropriate partial charge densities of the valence band maximum (VBM) and conduction band minimum (CBM) at the Г point and projected densities of states (PDOS). The results demonstrate that both pristine and defective BN surfaces can no longer be treated as inert supports for Au/Au-dimer.
    Physica E Low-dimensional Systems and Nanostructures 01/2014; · 1.52 Impact Factor
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    ABSTRACT: The geometric, electronic, and magnetic properties of silicene nanoflakes (SiNFs) and corresponding two-dimensional (2D) framework assembled by SiNFs are studied by first-principles calculations. We find that the hexagonal SiNFs exhibit semiconducting behavior, while the triangular SiNFs is magnetic. Although the triangular SiNFs linked directly is antiferromagnetic, the system linked with an odd-number Si chains can exhibit ferromagnetic (FM) behavior, which is ascribed to anti-parallel spin rule on Si atoms, consistent with the Lieb-Mattis criterion. More interestingly, the 2D framework composed of triangular SiNFs linked by a Si atom shows a half-metallic character with an integer magnetic moment. These results provide a better understanding for silicene-based nanoflakes, and expect to pave an avenue to assemble FM silicon materials in spintronics.
    Physics Letters A 11/2013; 377(39):2792-2795. · 1.63 Impact Factor
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    ABSTRACT: We performed first-principles calculations within density-functional theory to study the magnetic and optical properties of Cu-doped ZnO nanosheet (NS). We found that Cu atom prefers to substitute for Zn site and can induce a local magnetic moment of 1.00 μB per unit in ZnO NS. When two Zn atoms are substituted by two Cu dopants, they tend to form a cluster and ferromagnetic (FM) ordering becomes energetically more favorable. In addition, localized states appear within the band gap due to the introduction of Cu dopant to ZnO NS. With increasing Cu concentrations, both the imaginary part of dielectric function and the absorption spectrum exhibit a red-shift behavior, which are in good agreement with the recent experimental results. The ferromagnetic coupling can be attributed to the p–d hybridization mechanism. The intriguing properties of Cu-doped ZnO NS may be promising for designing novel multifunctional nanodevice.
    Physica E Low-dimensional Systems and Nanostructures 09/2013; 53:101–105. · 1.52 Impact Factor
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    ABSTRACT: Based on first-principles simulations, the electronic and magnetic properties of bare and hydrogenated CdS nanowires (NWs) are investigated. We find that surface relaxation plays an important role for the hydrogenated CdS NWs and therefore leads to drastic changes of electronic properties. The magnetic properties can be tuned by controlling passivation on surface sites with hydrogen. While hydrogenated NWs on surface S atoms are nonmagnetic, hydrogenation on surface Cd atoms, and especially a monolayer of H on the surface, results in half-metallic properties, due to the redistributions of surface electrons in the sulfur p orbital.
    physica status solidi (b) 07/2013; 250(7). · 1.49 Impact Factor
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    ABSTRACT: Motivated by experimental developments on silicene nanosheets, we performed first-principles calculations to study the geometric, electronic and magnetic properties of pristine, N or B doped, as well as N and B co-doped silicene nanoribbons (SiNRs). It is shown that the substitution of N or B for Si is preferentially at the ribbon edge sites. A singly substituted N or B atom at the edges results in a semiconductor–metal transition in armchair silicene nanoribbons (ASiNRs) because of the appearance of half-filled impurity band near the Fermi level. When the N/N or B/B atoms are doped into ASiNRs at two opposite edges, they preserve the metallic character due to a negligible impurity–impurity interaction, independent of the ribbon widths. However, the co-doped systems with N and B atoms exhibit semiconducting behavior with band gaps smaller than the corresponding pristine forms, due to effective charge compensation between N or B atoms. When Si is substituted by an N or B atom in zigzag silicene nanoribbons (ZSiNRs), the systems show ferromagnetic (FM) character, which is attributed to the perturbation of π and π* states localized at the doped edges. More importantly, the marvelous half-metal and spin gapless semiconductor with 100% spin polarized currents around the Fermi level has been found in N-doped ZSiNRs. Providing that the doping with two N/N or B/B atoms is made in ZSiNRs, the spin-polarization at both Si edges is found to be compressed, and thus they exhibit nonmagnetic behavior. However, when the N and B atoms are co-doped into ZSiNRs at the most stable edge positions, a transition from metallic to semiconducting state will appear. These predicted properties may lead to a new route for energy band engineering of SiNRs and benefit the design of silicene-based electronic devices in nanoelectronics.
    J. Mater. Chem. C. 03/2013; 1(15):2735-2743.
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    ABSTRACT: Motivated by experimental developments on silicene, we perform first-principles density functional study on the possibility of hydrogen storage on the Li-decorated silicene. The calculated Li-binding energy on silicene is significantly higher than the Li bulk’s cohesive energy, ruling out any possibility of cluster formations in the Li-doped silicene, which facilitate the reversible hydrogen adsorption and desorption. For one Li atom adsorbing on silicene, each Li could adsorb up to five hydrogen molecules. By adsorbing Li atoms on both sides of silicene, the hydrogen capacity can reach as high as 6.35 wt%, and the average binding energy of H2 molecules falls within the range of 0.32–0.17 eV, which is favorable for developing high-capacity hydrogen storage at room temperature. These findings may provide a potential avenue to design new hydrogen storage materials in silicene-based nanoelectronics.
    Journal of Nanoparticle Research 01/2013; 15(10). · 2.18 Impact Factor
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    ABSTRACT: The possibilities of magnetism induced by intrinsic defects and carbon substitution in ZnO nanowires are investigated by ab initio calculations. The calculated results indicate that an ideal ZnO nanowire is nonmagnetic. The zinc (Zn) vacancy can induce the magnetic moments rather than oxygen vacancy, which is originated from the polarization of O 2p electrons. A couple of zinc vacancies can lead to the ferromagnetic coupling. A carbon substitution for oxygen also produces magnetic moments. When substituting two carbon atoms, the characteristics of exchange coupling depend upon the distance of two carbon atoms. The longer distance of two carbon atoms prefers the ferromagnetic coupling, whereas the shorter distance leads to the antiferromagnetic coupling.
    Physica E Low-dimensional Systems and Nanostructures 01/2013; 47:34–39. · 1.52 Impact Factor
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    ABSTRACT: We have carried out first-principles calculations to explore the adsorption and diffusion of Au adatoms on boron nitride nanoribbons (BNNRs). We found that Au adatoms prefer to locate at the edge B site of the ribbons for both armchair (A-) and zigzag (Z-) BNNRs. Different diffusion paths, such as diffusion from central region to edge site, along the subedge sites or along the edge sites, are considered. The unique atomic arrangement and electronic structures of Z-BNNRs make the Au adatom tend to migrate only to B edge site rather than to the both edges. Different from the cases of graphene nanoribbons, the energy barriers for A-BNNRs are higher than those of the corresponding paths for Z-BNNRs. The electronic structure calculations indicate the wide-band-gap features are preserved in the Au-doped BNNRs as the Au concentration is low. With the increase of Au concentration, the Au adatoms form an atomic chain along the B zigzag edge, resulting in band gap closure. These results are expected to provide useful information for the development of nanoscaled electronic devices based on BNNRs.
    Journal of Applied Physics 11/2012; 112(10). · 2.21 Impact Factor
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    ABSTRACT: We performed first-principles calculations within density-functional theory to study the origin of the magnetism in Cu-doped CeO2. We show that the electron spin-polarization and the magnetic coupling are sensitive to the defect structures in Cu-doped CeO2. The substitution of a Cu atom for a Ce atom (CuCe) induces a local magnetic moment of 3.00 μB around per impurity, but the magnetic coupling between local magnetic moments is very weak. The defect complex consisting of a CuCe and a nearest-neighbor oxygen vacancy (VO) has low formation energy and thus high plausibility in Cu-doped CeO2. Although the local magnetic moment triggered by the CuCe-VO complex is only 1.00 μB per complex, strong ferromagnetic coupling between the defect complexes is achieved which can be attributed to a magnetic coupling chain formed by the strong p-d interaction between Cu and host O atoms.
    Journal of Applied Physics 10/2012; 112(8). · 2.21 Impact Factor
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    ABSTRACT: Based on first-principles calculations, we have investigated the electronic structure and magnetic properties of the fully-hydrogenated ZnO nanosheet (ZnONS) doped with B, C, N, and F atoms. The results show that p-type doped ZnONSs exhibit magnetic behaviors due to less electronegative p-type dopant than substituted oxygen atom, while n-type doping results in nonmagnetic states. More interestingly, B and C doped ZnONSs exhibit half-metallic behaviors with 100% spin-polarized current at the Fermi level. The long-range ferromagnetic order above room temperature, attributed to p–p coupling chain between two dopants, is also observed. It is expected that the physical understanding of ferromagnetic order would direct experiments to synthesize the novel ZnO-based nanostructures in spintronics.
    Chemical Physics Letters 10/2012; 548:60–63. · 2.15 Impact Factor
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    ABSTRACT: On the basis of density functional theory (DFT) methods, we study the magnetic properties and electronic structures of the adsorbed ZnO nanotube by various first-row atoms (H, Li, Be, B, C, N, O, and F). It is found that the eight atoms which have been studied can be effectively adsorbed by the ZnO nanotube with the adsorption energy ranging from 1.53 to 6.79 eV. Furthermore, the adsorption of Li, C, N, O, F atoms can induce magnetization, whereas no magnetism is observed when H, Be, and B atoms are absorbed on the ZnO nanotube.
    Applied Surface Science 06/2012; 258(17):6621–6626. · 2.54 Impact Factor
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    ABSTRACT: Electronic structure and magnetism of Co-doped (110) SnO2 surface are investigated using the full-potential linearized augmented plane-wave method. Total energy calculations indicate that Co atoms prefer to surface sites and couple ferromagnetically when they occupy nearest-neighbor sites. Irrespective of the sites that Co dopants occupy, different geometries with ferromagnetic, antiferromagnetic, and nonmagnetic configurations are predicted in Co-doped systems, which provide a key to understand seemingly conflicting experimental results.
    Solid State Sciences. 08/2011; 13(8):1608–1611.
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    ABSTRACT: Based on the non-equilibrium Green's function formalism and first-principles calculations, we investigate the electronic transport properties of an anthracene-based molecular switch with two carbon nanotube electrodes. Our results show that different terminations at the carbon nanotube end strongly affect the transport properties of the switch. In the case of H-termination the current at low biases is dominated by non-resonant tunneling. In the N-termination case the current at low biases is dominated by quasi-resonant tunneling and is increased by several orders of magnitude. The enhancement is discussed by the molecular projected self-consistent Hamiltonian level, transmission function, and local density of states.
    Chinese Physics Letters 01/2010; 27(2). · 0.92 Impact Factor

Publication Stats

136 Citations
90.40 Total Impact Points

Institutions

  • 2011–2014
    • University of Jinan (Jinan, China)
      Chi-nan-shih, Shandong Sheng, China
  • 2005–2014
    • Taishan Medical University
      Taishan, Jiangxi Sheng, China
  • 2002–2008
    • Shandong University
      • • School of Physics and Microelectronics
      • • School of Information Science and Engineering
      • • School of Electrical Engineering
      • • Department of Physics
      Jinan, Shandong Sheng, China