Electronic Structure of 1 to 2 nm Diameter Silicon Core/Shell Nanocrystals:  Surface Chemistry, Optical Spectra, Charge Transfer, and Doping

2003 ◽  
Vol 125 (50) ◽  
pp. 15599-15607 ◽  
Author(s):  
Zhiyong Zhou ◽  
Richard A. Friesner ◽  
Louis Brus
Keyword(s):  
Electronic Structure ◽  
Charge Transfer ◽  
Surface Chemistry ◽  
Optical Spectra ◽  
Core Shell

scholarly journals Spin–orbit effects in optical spectra of gold–silver trimers

2018 ◽  
Vol 20 (14) ◽  
pp. 9108-9114 ◽  
Author(s):  
A. Shayeghi ◽  
L. F. Pašteka ◽  
D. A. Götz ◽  
P. Schwerdtfeger ◽  
R. Schäfer
Keyword(s):  
Electronic Structure ◽  
Charge Transfer ◽  
Optical Spectra ◽  
Spin Orbit ◽  
Transfer Effects ◽  
Gold Silver ◽  
Cationic Gold

Photodissociation spectra of cationic gold–silver trimers are analysed using relativistic electronic structure theories paying special attention to the importance of spin–orbit and charge transfer effects.

Single-charge transport through hybrid core–shell Au-ZnS quantum dots: a comprehensive analysis from a modified energy structure

Nanoscale ◽  
2021 ◽  
Author(s):  
Tuhin Shuvra Basu ◽  
Simon Diesch ◽  
Ryoma Hayakawa ◽  
Yutaka Wakayama ◽  
Elke Scheer
Keyword(s):  
Quantum Dots ◽  
Electronic Structure ◽  
Carrier Transport ◽  
Comprehensive Analysis ◽  
Energy Structure ◽  
Core Shell ◽  
Single Charge ◽  
Scanning Tunnelling Microscope ◽  
Single Carrier ◽  
Scanning Tunnelling

We examined the modified electronic structure and single-carrier transport of individual hybrid core–shell metal–semiconductor Au-ZnS quantum dots using a scanning tunnelling microscope.

Effect of oxygen vacancy on electronic structure and optical spectra of SrO crystal

2021 ◽  
Vol 133 ◽  
pp. 105940
Author(s):  
Ru-xi Sun ◽  
Ting-yu Liu ◽  
Chun-yu Shi ◽  
Jia-mei Song ◽  
Kai-li Wu
Keyword(s):  
Electronic Structure ◽  
Oxygen Vacancy ◽  
Optical Spectra ◽  
Effect Of Oxygen

scholarly journals A SERS Study of Charge Transfer Process in Au Nanorod–MBA@Cu2O Assemblies: Effect of Length to Diameter Ratio of Au Nanorods

Nanomaterials ◽  
2021 ◽  
Vol 11 (4) ◽  
pp. 867
Author(s):  
Lin Guo ◽  
Zhu Mao ◽  
Sila Jin ◽  
Lin Zhu ◽  
Junqi Zhao ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Shell Structure ◽  
Shell Structures ◽  
Core Shell ◽  
Absorption Bands ◽  
Au Nanorods ◽  
The Core ◽  
Band Position ◽  
Surface Enhanced Raman ◽  
Core Shell Structure

Surface-enhanced Raman scattering (SERS) is a powerful tool in charge transfer (CT) process research. By analyzing the relative intensity of the characteristic bands in the bridging molecules, one can obtain detailed information about the CT between two materials. Herein, we synthesized a series of Au nanorods (NRs) with different length-to-diameter ratios (L/Ds) and used these Au NRs to prepare a series of core–shell structures with the same Cu2O thicknesses to form Au NR–4-mercaptobenzoic acid (MBA)@Cu2O core–shell structures. Surface plasmon resonance (SPR) absorption bands were adjusted by tuning the L/Ds of Au NR cores in these assemblies. SERS spectra of the core-shell structure were obtained under 633 and 785 nm laser excitations, and on the basis of the differences in the relative band strengths of these SERS spectra detected with the as-synthesized assemblies, we calculated the CT degree of the core–shell structure. We explored whether the Cu2O conduction band and valence band position and the SPR absorption band position together affect the CT process in the core–shell structure. In this work, we found that the specific surface area of the Au NRs could influence the CT process in Au NR–MBA@Cu2O core–shell structures, which has rarely been discussed before.

scholarly journals Exploring the Franck-Condon region of a photoexcited charge transfer complex in solution to interpret femtosecond stimulated Raman spectroscopy: excited state electronic structure methods to unveil non-radiative pathways

2021 ◽  
Author(s):  
Federico Coppola ◽  
Paola Cimino ◽  
Umberto Raucci ◽  
Maria Gabriella Chiariello ◽  
Alessio Petrone ◽  
...  
Keyword(s):  
Raman Spectroscopy ◽  
Electronic Structure ◽  
Excited State ◽  
Charge Transfer ◽  
Charge Transfer Complex ◽  
Main Role ◽  
Photoinduced Charge Transfer ◽  
Electronic Structure Methods ◽  
Franck Condon ◽  
Photoinduced Charge

We present electronic structure methods to unveil non-radiative pathways of photoinduced charge transfer (CT) reactions that play a main role in photophysics and light harvesting technologies. A prototypical π-stacked molecular...

Molecular Dynamics Study Of Si/Si3N4 Interface

1996 ◽  
Vol 446 ◽  
Author(s):  
Martina E. Bachlechner ◽  
Ingvar Ebbsjö ◽  
Rajiv K. Kalia ◽  
Priya Vashishta
Keyword(s):  
Molecular Dynamics ◽  
Electronic Structure ◽  
Charge Transfer ◽  
Md Simulations ◽  
Electronic Structure Calculations ◽  
Interface Structure ◽  
Bond Bending ◽  
Three Body ◽  
Structure Calculations ◽  
Weber Potential

AbstractStructural correlations at the Si(111)/Si3N4(0001) interface are studied using the molecular dynamics (MD) method. In the bulk, Si is described by the Stillinger-Weber potential and Si3N4 by an interaction potential which contains two-body (steric, Coulomb, electronic polarizabilities) and three-body (bond bending and stretching) terms. At the interface, the charge transfer from silicon to nitrogen is taken from LCAO electronic structure calculations. Using these Si, Si3N4 and interface interactions in MD simulations, the interface structure (atomic positions, bond lengths, and bond angles) is determined. Results for fracture in silicon are also presented.

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