The Ga surface coverage during the growth of GaN by plasma-assisted molecular-beam epitaxy\ud (PAMBE) has been systematically studied by reflection high-energy electron diffraction as a\ud function of the Ga flux and the substrate temperature. As a consequence, a diagram is depicted, which describes the Ga surface coverage during PAMBE as function of growth conditions. In particular, we show that a region exists in this diagram, in which the Ga surface coverage is independent of fluctuations in the Ga flux or the substrate temperature and which forms a ‘‘growth\ud window’’ for GaN growth. The influence of the Ga surface coverage on the GaN surface\ud morphology and the growth kinetics is discussed

We study the adsorption behavior of Ga on ͑0001͒ GaN surfaces combining experimental specular reflection high-energy electron diffraction with theoretical investigations in the framework of a kinetic model for adsorption and ab initio calculations of energy parameters. Based on the experimental results we find that for substrate temperatures and Ga fluxes typically used in molecular-beam epitaxy of GaN, finite equilibrium Ga surface coverages can be obtained. The measurement of a Ga/GaN adsorption isotherm allows the quantification of the equilibrium Ga surface coverage as a function of the impinging Ga flux. In particular, we show that a large range of Ga fluxes exists, where 2.5Ϯ0.2 monolayers ͑in terms of the GaN surface site density͒ of Ga are adsorbed on the GaN surface. We further demonstrate that the structure of this adsorbed Ga film is in good agreement with the laterally contracted Ga bilayer model predicted to be most stable for strongly Ga-rich surfaces ͓Northrup et al., Phys. Rev. B 61, 9932 ͑2000͔͒. For lower Ga fluxes, a discontinuous transition to Ga monolayer equilibrium coverage is found, followed by a continuous decrease towards zero coverage; for higher Ga fluxes, Ga droplet formation is found, similar to what has been observed during Ga-rich GaN growth. The boundary fluxes limiting the region of 2.5 monolayers equilibrium Ga adsorption have been measured as a function of the GaN substrate temperature giving rise to a Ga/GaN adsorption phase diagram. The temperature dependence is discussed within an ab initio based growth model for adsorption taking into account the nucleation of Ga clusters. This model consistently explains recent contradictory results of the activation energy describing the critical Ga flux for the onset of Ga droplet formation during Ga-rich GaN growth ͓Heying et al.,

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The local Zn/Se relative concentration at the interface in ZnSe-GaAs(001) heterostructures synthesized by molecular beam epitaxy was found to be controlled by the Zn/Se Aux ratio employed during the early growth stage of ZnSe on GaAs. Correspondingly, the valence band discontinuity varies from 1.20 eV (Zn-rich interface) to 0.58 eV (Se-rich interface). Comparison with the results of firstprinciples calculations suggests that the observed trend in band offsets is related to the establishment of neutral interfaces with different atomic configurations.

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Among solution-processed nanocrystals containing environmentally benign elements, bismuth sulfi de (Bi 2 S 3 ) is a very promising n-type semiconductor for solar energy conversion. Despite the prompt success in the fabrication of optoelectronic devices deploying Bi 2 S 3 nanocrystals, the limited understanding of electronic properties represents a hurdle for further materials developments. Here, two key materials science issues for light-energy conversion are addressed: bandgap tunability via the quantum size effect, and photocarrier trapping. Nanocrystals are synthesized with controlled sizes varying from 3 to 30 nm. In this size range, bandgap tunability is found to be very small, a few tens of meV. First principles calculations show that a useful blueshift, in the range of hundreds of meV, is achieved in ultra-small nanocrystals, below 1.5 nm in size. Similar conclusions are envisaged for the class of pnictide chalcogenides with a ribbon-like structure [Pn 4 Ch 6 ] n (Pn = Bi, Sb; Ch = S, Se). Time-resolved differential transmission spectroscopy demonstrates that only photoexcited holes are quickly captured by intragap states. Photoexcitation dynamics are consistent with the scenario emerging in other metal-chalcogenide nanocrystals: traps are created in metal-rich nanocrystal surfaces by incomplete passivation by long fatty acid ligands. In large nanocrystals, a lower bound to surface trap density of one trap every sixteen Bi 2 S 3 units is found.

Porous Si/eumelanin hybrids are a novel class of organic–inorganic hybrid materials that hold considerable promise for photovoltaic applications. Current progress toward device setup is, however, hindered by photocurrent stability issues, which require a detailed understanding of the mechanisms underlying the buildup and consolidation of the eumelanin–silicon interface. Herein we report an integrated experimental and computational study aimed at probing interface stability via surface modification and eumelanin manipulation, and at modeling the organic–inorganic interface via formation of a 5,6-dihydroxyindole (DHI) tetramer and its adhesion to silicon. The results indicated that mild silicon oxidation increases photocurrent stability via enhancement of the DHI–surface interaction, and that higher oxidation states in DHI oligomers create more favorable conditions for the efficient adhesion of growing eumelanin.