Quantum size effects in the volume plasmon excitation of bismuth nanoparticles investigated by electron energy loss spectroscopy

Wang, Y. W.; Kim, J. S.; Kim, G. H.; Kim, Kwang S.

doi:10.1063/1.2192624

Cited by 72 publications

(46 citation statements)

References 28 publications

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“…Similar to results obtained for SbO 2 − discussed above, computed values of r e for all three lowest-lying states of SbO 2 increase from using basis set B to basis set C but then decrease from using basis set C to basis sets D and E. Table VI͒. From a theoretical viewpoint, the RCCSD͑T͒ method is superior to the MRCI method because the former is size consistent, but the latter is not.…”

Section: Statessupporting

confidence: 71%

“…Additional ab initio calculations have been carried out on SbO 2 in order to simulate the photodetachment spectrum of SbO 2 − . To our knowledge, no previous experimental or computational study has been carried out on SbO 2 − . It is noted, however, that the photodetachment spectrum of PO 2 − was reported ten years ago.…”

Section: Introductionmentioning

confidence: 99%

“…To our knowledge, no previous experimental or computational study has been carried out on SbO 2 − . It is noted, however, that the photodetachment spectrum of PO 2 − was reported ten years ago. 7 …”

Section: Introductionmentioning

confidence: 99%

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Ab initio calculations on low-lying electronic states of SbO2− and Franck-Condon simulation of its photodetachment spectrum

Lee

Dyke

Mok

et al. 2007

The Journal of Chemical Physics

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Confirmed assignments of isomeric dimethylbenzyl radicals generated by corona discharge J. Chem. Phys. 135, 214305 (2011) Photodissociation of methyl iodide embedded in a host-guest complex: A full dimensional (189D) quantum dynamics study of CH3I@resorc [4]arene J. Chem. Phys. 135, 184102 (2011) Computational study of the interaction of indole-like molecules with water and hydrogen sulfide J. Chem. Phys. 135, 134310 (2011) Communication: Rigorous calculation of dissociation energies (D0) of the water trimer, (H2O)3 and (D2O)3 J. Chem. Phys. 135, 131101 (2011) Additional information on J. Chem. Phys. Geometry optimization and harmonic vibrational frequency calculations have been carried out on the low-lying singlet and triplet electronic states of the antimony dioxide anion ͑SbO 2 − ͒ employing a variety of ab initio methods. Both large-core and small-core relativistic effective core potentials were used for Sb in these calculations, together with valence basis sets of up to augmented correlation-consistent polarized-valence quintuple-zeta ͑aug-cc-pV5Z͒ quality. The ground electronic state of SbO 2 − is determined to be the X 1 A 1 state, with the ã 3 B 1 state, calculated to be ϳ48 kcal mole −1 ͑2.1 eV͒ higher in energy. Further calculations were performed on the X 2 A 1 , Ã 2 B 2 , and B 2 A 2 states of SbO 2 with the aim to simulating the photodetachment spectrum of SbO 2 − .Potential energy functions ͑PEFs͒ of the X 1 A 1 state of SbO 2 − and the X 2 A 1 , Ã 2 B 2 , and B 2 A 2 states of SbO 2 were computed at the complete-active-space self-consistent-field multireference internally contracted configuration interaction level with basis sets of augmented correlation-consistent polarized valence quadruple-zeta quality. Anharmonic vibrational wave functions obtained from these PEFs were used to compute Franck-Condon factors between the X 1 A 1 state of SbO 2 − and the X 2 A 1 , Ã 2 B 2 , and B 2 A 2 states of SbO 2 , which were then used to simulate the photodetachment spectrum of SbO 2 − , which is yet to be recorded experimentally.

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Section: Statessupporting

confidence: 71%

Section: Introductionmentioning

confidence: 99%

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Ab initio calculations on low-lying electronic states of SbO2− and Franck-Condon simulation of its photodetachment spectrum

Lee

Dyke

Mok

et al. 2007

The Journal of Chemical Physics

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“…Particularly, in a microstructure any change in material properties (such as structural and electronic changes) as a function of the local valence electron densities can be determined using plasmon energy as an indicator. It has been reported that changes in the band gap structure of the NCs arising from QC can be observed by shifts to higher energies (blue shift) of the volume plasmon energy with decreasing NC size [84,85]. Furthermore, when the size of the NCs decreases, the effects of QC and interfaces are also reflected in the changes of plasmon loss energy and features: the volume plasmon energy is predicted to be proportional to the inverse square of the NC diameter; the plasmon peaks broaden with decrease in the NC size due to the faster relaxation of the plasmon in the NCs than in the bulk materials [84][85][86].…”

Section: Low-loss Eelsmentioning

confidence: 99%

Direct observation of quantum confinement of Si nanocrystals in Si-rich nitrides

et al. 2012

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In the past years, a large body of work has been dedicated to semiconductor quantum dots embedded in thin films of oxide and nitride, as the tailorable electronic and optical properties of these nanostructures make them desirable for various optoelectronic applications. The properties of these low-dimensional semiconductor systems are directly related to the atomic arrangement, distribution and size of the quantum dots, the structure of the surrounding matrices and the distance between the quantum dots. The quantum confinement of carriers in the quantum dots, their interaction, and local states in the matrices are the dominating factors determining the material properties.The present work focuses on studying the atomic structures of these materials, and how their optical and electronic properties vary as a function of size and structure. Two material systems were especially synthesized as part of this work; Si and Ge quantum dots embedded This PhD project was motivated by the potential of the third generation solar cells, which seek to increase the device efficiency above the Shockley-Queisser limit, and the recent advances in aberration-corrected scanning transmission electron microscopy and electron energy loss spectroscopy that allow the investigation of the electronic structure and chemistry of materials with sub-angstrom spatial resolution. The work focused on studies of the structure and electronic properties of semiconductor quantum dots using mainly transmission electron microscopy and electron energy-loss spectroscopy. The synthesis and structural characterization of the semiconductor quantum dots were carried out at the Structure Physics group, University of Oslo. Due to the extremely small dimensions of the quantum dots and the need of high spatial and energy resolution instrument for very detail experiments, the investigation of the quantum dots' chemical bonding and electronic properties was carried out by advanced analytical scanning transmission electron microscopy at the SuperSTEM Laboratory. There is a direct continuation of, and an improvement on, the important and novel results reported in the first to the third paper, which provided one of the first direct experimental evidence for the presence of quantum confinement effects in individual Si and Ge quantum dots in a dielectric matrix. The contribution from this work very much provides an improved understanding of the condensed matter physics responsible for the quantum behaviors of the quantum dots, while from a practical point of view it would also arguably provides important result for the photovoltaic community concerned with device/materials performance.vii

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“…, then these will be useful in enhancing the absorption of incident radiation in the sub band gap region of semiconductors with band gap less than 1.5eV such as c-Si, a:Si:H, µc:SiH thin films, GaAs etc. Energy of plasmons of nano clusters of diameters (d) more than about 50nm is independent of size, however it increases as 1/d2 for sizes less than 50nm [22]. It is a topic of further research to measure energy of FBPs of nano clusters of TCO as a function of size, so that they will be useful in enhancing η of SCs.…”

Section: Transmission and Afm Studiesmentioning

confidence: 99%

Role of Plasmons in Improved Photovoltaic Devices : Nano Clusters of Sn and SnO_xin SnO₂Films

Kumar¹,

Mukherjee

2012

J. Phys.: Conf. Ser.

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Quantum size effects in the volume plasmon excitation of bismuth nanoparticles investigated by electron energy loss spectroscopy

Cited by 72 publications

References 28 publications

Ab initio calculations on low-lying electronic states of SbO2− and Franck-Condon simulation of its photodetachment spectrum

Ab initio calculations on low-lying electronic states of SbO2− and Franck-Condon simulation of its photodetachment spectrum

Direct observation of quantum confinement of Si nanocrystals in Si-rich nitrides

Role of Plasmons in Improved Photovoltaic Devices : Nano Clusters of Sn and SnO_xin SnO₂Films

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Quantum size effects in the volume plasmon excitation of bismuth nanoparticles investigated by electron energy loss spectroscopy

Cited by 72 publications

References 28 publications

Ab initio calculations on low-lying electronic states of SbO2− and Franck-Condon simulation of its photodetachment spectrum

Ab initio calculations on low-lying electronic states of SbO2− and Franck-Condon simulation of its photodetachment spectrum

Direct observation of quantum confinement of Si nanocrystals in Si-rich nitrides

Role of Plasmons in Improved Photovoltaic Devices : Nano Clusters of Sn and SnOxin SnO2Films

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Role of Plasmons in Improved Photovoltaic Devices : Nano Clusters of Sn and SnO_xin SnO₂Films