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Simulation of Semiconductor Nanostructures
Author(s) -
Puzder A.,
Williamson A.J.,
Grossman J.C.,
Galli G.
Publication year - 2002
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/1521-3951(200209)233:1<1::aid-pssb1>3.0.co;2-q
Subject(s) - nanoclusters , nanoelectronics , nanotechnology , semiconductor , silicon , electronic structure , materials science , density functional theory , photoluminescence , nanostructure , molecular electronics , quantum dot , physics , engineering physics , chemistry , optoelectronics , condensed matter physics , quantum mechanics , molecule
The authors of the paper by Aaron Puzder et al. [1], highlighted as Editor's Choice in the present issue of phys. stat. sol. (b), are members of the Quantum Simulations Group at Lawrence Livermore National Laboratory where they employ quantum Monte Carlo and density functional calculations on semiconductor nanoclusters. The present investigations report significant changes in the electronic structure of hydrogenated silicon nanoclusters which are passivated by impurities such as oxygen. These findings may have important consequences for the interpretation of experimental data such as visible photoluminescence of porous and nanoscale Si. In the picture shown on the cover, the green and yellow isosurfaces contrast the wavefunction squared of the highest occupied molecular orbital (HOMO) in 1 nm silicon quantum dots with perfect hydrogen termination (Si 35 H 36 , yellow) and terminated with six, double bonded oxygen atoms (Si 35 H 34 O 6 , green). The paper is a presentation from the 3rd Motorola Workshop on Computational Materials and Electronics. This issue comprises a selection of papers from this workshop covering a broad range of topics in the areas of materials, molecular electronics, process theory, devices and nanoelectronics.