RESUMEN

Present theoretical and experimental work provides an in-depth understanding of the morphological, structural, electronic, and optical properties of hexagonal and monoclinic polymorphs of bismuth phosphate (BiPO4). Herein, we demonstrate how microwave irradiation induces the transformation of a hexagonal phase to a monoclinic phase in a short period of time and, thus, the photocatalytic performance of BiPO4. To complement and rationalize the experimental results, first-principles calculations have been performed within the framework of density functional theory. This was aimed at obtaining the geometric, energetic, and structural parameters as well as vibrational frequencies; further, the electronic properties (band structure diagram and density of states) of the bulk and corresponding surfaces of both the hexagonal and monoclinic phases of BiPO4 were also acquired. A detailed characterization of the low vibrational modes of both the hexagonal and monoclinic polymorphs is key to explaining the irreversible phase transformation from hexagonal to monoclinic. On the basis of the calculated values of the surface energies, a map of the available morphologies of both phases was obtained by using Wulff construction and compared to the observed scanning electron microscopy images. The BiPO4 crystals obtained after 16-32 min of microwave irradiation provided excellent photodegradation of Rhodamine B under visible-light irradiation. This enhancement was found to be related to the surface energy and the types of clusters formed on the exposed surfaces of the morphology. These findings provide details of the hexagonal-to-monoclinic phase transition in BiPO4 during microwave irradiation; further, the results will assist in the design of electronic devices with higher efficiency and reliability.

RESUMEN

In this work we show the calculation of optimized efficiencies of intermediate band solar cells (IBSCs) based on Mn-doped II-VI CdTe/CdMnTe coupled quantum dot (QD) structures. We focus our attention on the combined effects of geometrical and Mn-doping parameters on optical properties and solar cell efficiency. In the framework of [Formula: see text] theory, we accomplish detailed calculations of electronic structure, transition energies, optical selection rules and their corresponding intra- and interband oscillator strengths. With these results and by following the intermediate band model, we have developed a strategy which allows us to find optimal photovoltaic efficiency values. We also show that the effects of band admixture which can lead to degradation of optical transitions and reduction of efficiency can be partly minimized by a careful selection of the structural parameters and Mn-concentration. Thus, the improvement of band engineering is mandatory for any practical implementation of QD systems as IBSC hardware. Finally, our calculations show that it is possible to reach significant efficiency, up to ∼26%, by selecting a restricted space of parameters such as quantum dot size and shape and Mn-concentration effects, to improve the modulation of optical absorption in the structures.

RESUMEN

We have studied the polarized resolved photoluminescence of n-type GaAs/AlAs/GaAlAs resonant tunneling diodes under magnetic field parallel to the tunnel current. Under resonant tunneling conditions, we have observed two emission lines attributed to neutral (X) and negatively charged excitons (X-). We have observed a voltage-controlled circular polarization degree from the quantum well emission for both lines, with values up to -88% at 15 T at low voltages which are ascribed to an efficient spin injection from the 2D gases formed at the accumulation layers.

RESUMEN

We have systematically studied the single-particle states in quantum rings produced by a set of concentric circular gates over a graphene sheet placed on a substrate. The resulting potential profiles and the interaction between the graphene layer and the substrate are considered within the Dirac Hamiltonian in the framework of the envelope function approximation. Our simulations allow microscopic mapping of the character of the electron and hole quasi-particle solutions according to the applied voltage. General conditions to control and operate the bound state solutions are described as functions of external and controllable parameters that will determine the optical properties ranging from metallic to semiconductor phases. Contrasting behaviors are obtained when comparing the results for repulsive and attractive voltages as well as for variation of the relative strength of the graphene-substrate coupling parameter.

Asunto(s)

Grafito/química , Grafito/efectos de la radiación , Modelos Químicos , Modelos Moleculares , Nanoestructuras/química , Nanoestructuras/ultraestructura , Simulación por Computador , Campos Electromagnéticos , Sustancias Macromoleculares/química , Sustancias Macromoleculares/efectos de la radiación , Ensayo de Materiales , Conformación Molecular/efectos de la radiación , Nanoestructuras/efectos de la radiación , Tamaño de la Partícula , Propiedades de Superficie/efectos de la radiación

RESUMEN

: We present a systematic study of lead-salt nanocrystals (NCs) doped with Mn. We have developed a theoretical simulation of electronic and magneto-optical properties by using a multi-band calculation including intrinsic anisotropies and magnetic field effects in the diluted magnetic semiconductor regime. Theoretical findings regarding both broken symmetry and critical phenomena were studied by contrasting two different host materials (PbSe and PbTe) and changing the confinement geometry, dot size, and magnetic doping concentration. We also pointed out the relevance of optical absorption spectra modulated by the magnetic field that characterizes these NCs.

RESUMEN

Cd(1-x)Mn(x)S nanoparticles (NPs) were successfully grown in a glass matrix and investigated by optical absorption (OA), magnetic circularly polarized photoluminescence (MCPL) measurements, and magnetic force microscopy (MFM). The room temperature OA spectra have revealed the formation of two groups of Cd(1-x)Mn(x)S NPs with different sizes: bulk-like nanocrystals (NCs) and quantum dots (QDs). The MCPL spectra were recorded at 2.0 K with several magnetic fields up to 15 T, allowing a detailed comparison between the degrees of circular polarization of the two groups of NPs. The different behaviours of magneto-optical properties of bulk-like NCs and QDs were explained by taking into account a considerable alteration of exchange interaction between the carrier spins and the substitutional doping magnetic ions incorporated into the NPs. As a main result, we have demonstrated that self-purification is the dominant mechanism that controls the doping in semiconductor QDs grown by the melting-nucleation synthesis approach due to the relatively high temperature that was used in thermal annealing of samples.

RESUMEN

We have investigated the polarization-resolved photoluminescence (PL) in an asymmetric n-type GaAs/AlAs/GaAlAs resonant tunneling diode under magnetic field parallel to the tunnel current. The quantum well (QW) PL presents strong circular polarization (values up to -70% at 19 T). The optical emission from GaAs contact layers shows evidence of highly spin-polarized two-dimensional electron and hole gases which affects the spin polarization of carriers in the QW. However, the circular polarization degree in the QW also depends on various other parameters, including the g-factors of the different layers, the density of carriers along the structure, and the Zeeman and Rashba effects.