Dopant segregation analysis on Sb:SnO2 nanocrystals.

The development of reliable nanostructured devices is intrinsically dependent on the description and manipulation of materials' properties at the atomic scale. Consequently, several technological advances are dependent on improvements in the characterization techniques and in the models used to describe the properties of nanosized materials as a function of the synthesis parameters. The evaluation of doping element distributions in nanocrystals is directly linked to fundamental aspects that define the properties of the material, such as surface-energy distribution, nanoparticle shape, and crystal growth mechanism. However, this is still one of the most challenging tasks in the characterization of materials because of the required spatial resolution and other various restrictions from quantitative characterization techniques, such as sample degradation and signal-to-noise ratio. This paper addresses the dopant segregation characterization for two antimony-doped tin oxide (Sb:SnO(2)) systems, with different Sb doping levels, by the combined use of experimental and simulated high-resolution transmission electron microscopy (HRTEM) images and surface-energy ab initio calculations. The applied methodology provided three-dimensional models with geometrical and compositional information that were demonstrated to be self-consistent and correspond to the systems' mean properties. The results evidence that the dopant distribution configuration is dependent on the system composition and that dopant atom redistribution may be an active mechanism for the overall surface-energy minimization.

Unveiling the chemical and morphological features of Sb-SnO2 nanocrystals by the combined use of high-resolution transmission electron microscopy and ab initio surface energy calculations.

Modeling of nanocrystals supported by advanced morphological and chemical characterization is a unique tool for the development of reliable nanostructured devices, which depends on the ability to synthesize and characterize materials on the atomic scale. Among the most significant challenges in nanostructural characterization is the evaluation of crystal growth mechanisms and their dependence on the shape of nanoparticles and the distribution of doping elements. This paper presents a new strategy to characterize nanocrystals, applied here to antimony-doped tin oxide (Sb-SnO(2)) (ATO) by the combined use of experimental and simulated high-resolution transmission electron microscopy (HRTEM) images and surface energy ab initio calculations. The results show that the Wulff construction can not only describe the shape of nanocrystals as a function of surface energy distribution but also retrieve quantitative information on dopant distribution by the dimensional analysis of nanoparticle shapes. In addition, a novel three-dimensional evaluation of an oriented attachment growth mechanism is provided in the proposed methodology. This procedure is a useful approach for faceted nanocrystal shape modeling and indirect quantitative evaluation of dopant spatial distribution, which are difficult to evaluate by other techniques.

Antimony-doped tin oxide nanocrystals: synthesis and solubility behavior in organic solvents.

This work focuses on the nonaqueous synthesis of antimony-doped tin oxide nanocrystals in the size range of 2-6 nm and the investigation of their solubility in organic solvents (CHCl(3) and THF) in the presence of amphiphilic molecules (oleic acid and oleylamine). To unravel the underlying processes, a set of molecular dynamics simulations is performed involving the compatibility of oleic acid and oleylamine in mixtures with both CHCl(3) and THF. The results show that the method is useful for obtaining the desired oxide, and that the interaction between amphiphilic molecules and solvents can be predicted by molecular dynamics simulations with very good qualitative agreement.

Deposition of controlled thickness ultrathin SnO2:Sb films by spin-coating.

The technological interest in transparent conductive oxide films (TCOs) has motivated several works in processing techniques, in order to obtain adequate routes to application. In this way, this work describes a new route to obtain antimony-doped tin oxide (ATO) films, based in colloidal dispersions of oxide nanocrystals. The nanoparticles were obtained by a hydrolisis method, using SnCl2 and SbCl3 in ethanolic solutions. The residual halides were removed by dyalisis, obtaining a limpid and transparent colloidal suspension. By this, the method offers the advantage of producing ultrathin films without organic contaminants. This route was employed to produce films with 5, 10, 14, and 18 mol% Sb doping, with thickness ranging from 40 to 70 nm. The physical characterization of the samples showed a uniform layer deposition, resulting in good packing density and high transmittance. A preliminar electrical study confirmed the low electrical resistivity even in the ultrathin films, in such level similar of reported data. The method described is similar in some aspects to layer-by-layer (LbL) techniques, allowing fine control of thickness and interesting properties for ultrathin films, however, with low cost when compared to similar routes.

Anomalous oriented attachment growth behavior on SnO2 nanocrystals.

This work reports a detailed characterization of an anomalous oriented attachment behaviour for SnO(2) nanocrystals. Our results evidenced an anisotropic growth for two identical <110> directions, which are equivalent according to the SnO(2) crystallographic structure symmetry. A hypothesis is proposed to describe this behaviour.