Oxygen effect on optical properties of nanosize silicon clusters

Филонов, А. Б.; Kholod, A. N.; Борисенко, В. Е.; Pushkarchuk, A. L.; Zelenkovskii, V. M.; Bassani, F.; d’Avitaya, F. Arnaud

doi:10.1103/physrevb.57.1394

Cited by 28 publications

(16 citation statements)

References 17 publications

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“…However, there is theoretical uncertainty in correlating emission band energy with Si particle size in which the wire diameter for a given photon energy may vary by more than 100%. [11][12][13][14][15][16] Schuppler et al reported near-edge x-ray-absorption fine structure ͑NEX-AFS͒ data trying to correlate luminescence properties and the size of the light-emitting entity in PS, showing that luminescent species responsible for the effective PL emission are, instead of quantum wires, zero-dimensional dots, which are unrealistically as small as 0.7 nm, 17 but no further experiments support such a proposal. Mason et al 18 observed peculiar luminescence of individual chromophores from PS particles as large as 20 nm in diameter.…”

Section: Rapid Communicationsmentioning

confidence: 99%

Direct evidence of quantum confinement from the size dependence of the photoluminescence of silicon quantum wires

Bai

Wang

et al. 1999

Phys. Rev. B

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The recent success of bulk synthesis of pure nanoscale silicon quantum wires ͑SiQW's͒ enables us to evaluate their photoluminescence ͑PL͒ characteristics under ultraviolet photoexcitation. Intensive multiple light emissions ranging from dark red to blue regions were revealed for as-grown and partially oxidized SiQW samples. The red light emission was ascribed to a quantum confinement effect originating from the crystalline core of the SiQW's that is closely mediated by the interface. However, the PL emission from green to blue is found to be definitely unrelated to quantum confinement; instead they are attributed to the radiative recombination from defect centers in the overcoating layer of the amorphous silicon oxide outside the SiQW's.

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Section: Rapid Communicationsmentioning

confidence: 99%

Direct evidence of quantum confinement from the size dependence of the photoluminescence of silicon quantum wires

Bai

Wang

et al. 1999

Phys. Rev. B

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“…Discrepancies between experiments have arisen both with respect to the shift in the emission spectra and the changes in intensity when oxygen is adsorbed onto hydrogenated silicon nanoclusters. With the exception of oxygen, very few detailed experimental studies of surface passivants have been undertaken and no calculations, beyond small molecules [17,18], have been reported to date.In this Letter, we present the first ab initio investigations of the effect of surface passivants on the optical gap of Si nanoclusters with diameters up to Ӎ2 nm. We carry out first-principles calculations using both density functional theory (DFT) and quantum Monte Carlo (QMC) techniques.…”

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confidence: 99%

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confidence: 99%

Surface Chemistry of Silicon Nanoclusters

et al. 2002

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We employ density functional and quantum Monte Carlo calculations to show that significant changes occur in the gap of fully hydrogenated nanoclusters when the surface contains passivants other than hydrogen, in particular atomic oxygen. In the case of oxygen, the gap reduction computed as a function of the nanocluster size provides a consistent interpretation of several recent experiments. Furthermore, we predict that other double bonded groups also significantly affect the optical gap, while single bonded groups have a minimal influence.

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“…The passivation of the surface by hydrogen considerably decreases the surface tension of silicon nanoparticles with sizes from 2 to 10 nm and only insignificantly increases the self-diffusion coefficient of Si atoms [6]. The electronic and optical properties of hydrogenated amorphous silicon are considered in [7][8][9].…”

Section: Introductionmentioning

confidence: 99%

Computer investigation of the structure of Si73 clusters surrounded by hydrogen

Галашев

Izmodenov

2008

Glass Phys Chem

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The stabilization of the structure of Si 73 clusters that are surrounded by 60 hydrogen atoms and subjected to seventeenfold stepwise heating from 35 to 1560 K (in steps of ~90 K) is investigated using the molecular dynamics method. The analysis is performed for clusters of three types, i.e., a particle assembled from an icosahedron and a fullerene, a nanocrystal, and a particle with a random atomic packing. In all cases, an increase in the temperature in the course of heating is accompanied by evaporation of a Si atom from the clusters and an increase in the size of silicon particles. The temperature of detachment of Si atoms from clusters is lowest for the cluster with a random atomic packing and highest for the nanocrystal. The nanoassembled particle has the most stable number (close to four) of Si-Si bonds per atom over the entire temperature range 35 ≤ T ≤ 1560 K. For each type of Si 73 clusters, the mean length of the Si-Si bond decreases with an increase in the temperature. According to the radial distribution functions, the Si 73 clusters have different structures even at the temperature T = 1560 K. The distributions of bond angles reflect the presence of fourfold symmetry elements in the nanoassembled cluster and the nanocrystal. The relative depth of "penetration" of hydrogen atoms into the cluster is largest for the nanocrystal and smallest for the nanoassembled nanoparticle. The largest number of hydrogen atoms is "adsorbed" on the particle with a random atomic packing.

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Oxygen effect on optical properties of nanosize silicon clusters

Cited by 28 publications

References 17 publications

Direct evidence of quantum confinement from the size dependence of the photoluminescence of silicon quantum wires

Direct evidence of quantum confinement from the size dependence of the photoluminescence of silicon quantum wires

Surface Chemistry of Silicon Nanoclusters

Computer investigation of the structure of Si73 clusters surrounded by hydrogen

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