Herein, we investigate sulfur substitutional defects in single-walled carbon nanotubes (SWCNTs) and graphene by using first-principles calculations. The estimated formation energies for the (3,3), (5,5), and (10,0) SWCNTs and graphene lie between 0.9 and 3.8 eV, at sulfur concentrations of 1.7-4 atom %. Thus, from a thermodynamic standpoint, sulfur doping is not difficult. Indeed, these values can be compared with that of 0.7 eV obtained for a nitrogen-doped (5,5) SWCNT. We suggest that it may be possible to introduce sulfur into the SWCNT framework by employing sulfur-containing heterocycles. Our simulations indicate that sulfur doping can modify the electronic structure of the SWCNTs and graphene, depending on the sulfur content. In the case of graphene, sulfur doping can induce different effects: the doped sheet can be a small-band-gap semiconductor, or it can have better metallic properties than the pristine sheet. Thus, S-doped graphene may be a smart choice for constructing nanoelectronic devices, since it is possible to modulate the electronic properties of the sheet by adjusting the amount of sulfur introduced. Different synthetic routes to produce sulfur-doped graphene are discussed.

Herein, we investigate the structural, electronic and mechanical properties of zigzag graphene nanoribbons in the presence of stress by applying density functional theory within the GGA-PBE (generalized gradient approximation-Perdew-Burke-Ernzerhof) approximation. The uniaxial stress is applied along the periodic direction, allowing a unitary deformation in the range of ± 0.02%. The mechanical properties show a linear response within that range while a nonlinear dependence is found for higher strain. The most relevant results indicate that Young's modulus is considerable higher than those determined for graphene and carbon nanotubes. The geometrical reconstruction of the C-C bonds at the edges hardens the nanostructure. The features of the electronic structure are not sensitive to strain in this linear elastic regime, suggesting the potential for using carbon nanostructures in nano-electronic devices in the near future.

We present an ab initio study on the structural and electronic distortions of modified graphene by creation of vacancies, inclusion of boron atoms, and the coexistence of both, by means of thermodynamics and band structure calculations. In the case of coexistence of boron atoms and vacancy, the modified graphene presents spin polarization only when B atoms locate far from vacancy. Thus, when a boron atom fills single-and di-vacancies, it suppresses the spin polarization of the charge density. In particular when B atoms fill a

We present an ab initio density functional theory study of the magnetic moments that arise in graphite by creating single carbon vacancies in a three-dimensional ͑3D͒ graphite network using full potential, all electron, spin polarized electronic structure calculations. In previous reports, the appearance of magnetic moments was explained in a two-dimensional graphene sheet just through the existence of the vacancies itself ͓Carbon-Based Magnetism, edited by F. Palacio and T. Makarova ͑Elsevier, Amsterdam, 2005͒; D. C. Mattis, Phys. Rev. B 71, 144424 ͑2005͒; Y. Kobayashi et al., ibid. 73, 125415 ͑2006͒; R. Yoshikawa Oeiras et al., ibid. ͑to be pub-lished͒; P. O. Lehtinen et al., Phys. Rev. Lett. 93, 187202 ͑2004͔͒.The dependence of the arising magnetic moment on the nature and geometry of the vacancies for different supercells is reported. We found that the highest value of magnetic moment is obtained for a 3 ϫ 3 ϫ 1 supercell and that the highly diluted 5 ϫ 5 ϫ 1 supercell shows no magnetic ordering. The results obtained in this paper are indicative of the importance of interlayer interactions present in a 3D stacking. We conclude that this should not be underestimated when vacancy-based studies on magnetism in graphitic systems are carried out.

In this paper we report on the magnetic properties of pure bulk ferromagnetic graphite, obtained by a chemical route previously described. This magnetic graphite has been obtained by a vapor reaction consisting of a controlled etching on the graphite structure. By magnetic force microscopy we have verified that its magnetic properties are related to the topographic defects introduced in the pristine material. Also, the magnetic properties have been verified through magnetization measurements as a function of temperature and applied magnetic field. At low temperatures ͑2 K͒ the saturation magnetization reaches a value of 0.58 emu/ g, leading to a defect concentration of 1250 ppm. The system is highly irreversible due to the inhomogeneity of the distribution of defects in the material. Two transition temperatures are detected, T c1 = 115͑5͒ K and T c2 = 315͑5͒ K. These transitions could be associated to the weak coupling between ferromagnetic regions related to defects and to the ferromagnetism inside the defect regions.

The trichalcogenides Sb 2 S 3 , Sb 2 Se 3 , Bi 2 S 3 , and Bi 2 Se 3 share an orthorhombic crystal structure and have recently been pointed out as promising materials for application in solar energy harvesting, such as photovoltaic solar cells, because of their ultimate structural and electronic/optical properties. In this work, using a firstprinciples theoretical approach, we investigated the origin of the electrical conduction in bulk systems as well as the energy band alignment in different heterostructures composed of these compounds. In the first part, formation energy and thermodynamic transition energy of native point defects are evaluated. In the second part, surface properties such as free energy and electron affinity were obtained. In the third part, the energy alignments of some possible heterostructures were proposed. The excellent agreement between theoretical results and reported experimental values indicates that these trichalcogenides have their electrical properties ruled by native point defects, mainly antisites. The energy alignment between the trichalcogenides and usual photovoltaic substrates shows that these materials can be successfully applied to the construction of type-II staggered heterojunctions. A last analysis is done by considering only homo-and heterojunction of trichalcogenides, showing that these materials could lead to high-efficiency cells with broad spectral absorption and high conduction/valence band offsets.

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A metastable phase of Bi2Se3 with orthorhombic structure has been obtained by potentiostatic electrodeposition onto Si(100) substrate. The ideal stoichiometry and single orthorhombic phase could be obtained only within a restricted potential window, where mutual underpotential codeposition is assumed to occur. Optical and electrical characterization indicates a bandgap of 1.25 eV, close to the maximum efficiency in the Shockley-Queisser limit, and n-type semiconducting behavior with moderate electrical resistivity. Theoretical calculations using density functional theory were used to support the structural and optical results. Due to the favorable set of properties with respect to isomorphic compounds such as Bi2S3, Sb2S3 and Sb2Se3 this material could lead to efficient and low-cost new thin film-based photovoltaic devices.