Metal-functionalized single-walled graphitic carbon nitride nanotubes: a first-principles study on magnetic property

The magnetic properties of metal-functionalized graphitic carbon nitride nanotubes were investigated based on first-principles calculations. The graphitic carbon nitride nanotube can be either ferromagnetic or antiferromagnetic by functionalizing with different metal atoms. The W- and Ti-functionalized nanotubes are ferromagnetic, which are attributed to carrier-mediated interactions because of the coupling between the spin-polarized d and p electrons and the formation of the impurity bands close to the band edges. However, Cr-, Mn-, Co-, and Ni-functionalized nanotubes are antiferromagnetic because of the anti-alignment of the magnetic moments between neighboring metal atoms. The functionalized nanotubes may be used in spintronics and hydrogen storage

Si solid-state quantum dot-based materials for tandem solar cells

The concept of third-generation photovoltaics is to significantly increase device efficiencies whilst still using thin-film processes and abundant non-toxic materials. A strong potential approach is to fabricate tandem cells using thin-film deposition that can optimise collection of energy in a series of cells with decreasing band gap stacked on top of each other. Quantum dot materials, in which Si quantum dots (QDs) are embedded in a dielectric matrix, offer the potential to tune the effective band gap, through quantum confinement, and allow fabrication of optimised tandem solar cell devices in one growth run in a thin-film process. Such cells can be fabricated by sputtering of thin layers of silicon rich oxide sandwiched between a stoichiometric oxide that on annealing crystallise to form Si QDs of uniform and controllable size. For approximately 2-nm diameter QDs, these result in an effective band gap of 1.8 eV. Introduction of phosphorous or boron during the growth of the multilayers results in doping and a rectifying junction, which demonstrates photovoltaic behaviour with an open circuit voltage (VOC) of almost 500 mV. However, the doping behaviour of P and B in these QD materials is not well understood. A modified modulation doping model for the doping mechanisms in these materials is discussed which relies on doping of a sub-oxide region around the Si QDs

Evidence for a subtle structural symmetry breaking in EuB(6).

This work presents a systematic Raman scattering study and first-principles calculations for the EuB(6) system. Evidence for the presence of an incipient (∼1 × 10(-4) Å) tetragonal symmetry break of its crystalline structure was found. Forbidden Raman modes at ω(fRm(1))∼1170 cm(-1), ω(fRm(2))∼1400 cm(-1), and ω(fRm(3))∼1500  cm(-1) were observed. The tetragonal symmetry of ω(fRm(2)) and ω(fRm(3)) together with spin-polarized first-principles simulations of the structural and magnetic properties fully support such a break of symmetry. Our data and calculations explain the occurrence of ferromagnetism in Eu hexaborides, previously reported

Evidence for a subtle structural symmetry breaking in EuB(6).

This work presents a systematic Raman scattering study and first-principles calculations for the EuB(6) system. Evidence for the presence of an incipient (∼1 × 10(-4) Å) tetragonal symmetry break of its crystalline structure was found. Forbidden Raman modes at ω(fRm(1))∼1170 cm(-1), ω(fRm(2))∼1400 cm(-1), and ω(fRm(3))∼1500  cm(-1) were observed. The tetragonal symmetry of ω(fRm(2)) and ω(fRm(3)) together with spin-polarized first-principles simulations of the structural and magnetic properties fully support such a break of symmetry. Our data and calculations explain the occurrence of ferromagnetism in Eu hexaborides, previously reported

Evidence for a subtle structural symmetry breaking in EuB6

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)This work presents a systematic Raman scattering study and first-principles calculations for the EuB6 system. Evidence for the presence of an incipient (similar to 1x10(-4) angstrom) tetragonal symmetry break of its crystalline structure was found. Forbidden Raman modes at omega(fRm(1)) similar to 1170 cm(-1), omega(fRm(2)) similar to 1400 cm(-1), and omega(fRm(3)) similar to 1500 cm(-1) were observed. The tetragonal symmetry of omega(fRm(2)) and omega(fRm(3)) together with spin-polarized first-principles simulations of the structural and magnetic properties fully support such a break of symmetry. Our data and calculations explain the occurrence of ferromagnetism in Eu hexaborides, previously reported.2145Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)Raices 2009, ArgentinaConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP