Please use this identifier to cite or link to this item: http://ktisis.cut.ac.cy/handle/10488/7473
Title: Optical gaps of free and embedded si nanoclusters: density functional theory calculations
Authors: Hadjisavvas, George C. 
Idrobo, Juan Carlos 
Kelires, Pantelis C. 
Keywords: Density functionals;Oxygen;Molecular orbitals
Category: Nano-technology
Field: Engineering and Technology
Issue Date: 2010
Publisher: APS American Physical Society
Source: Physical Review B - Condensed Matter and Materials Physics,2010, Volume 82, Issue 12,
Abstract: The optical gaps of free and embedded Si nanoclusters are studied within the time-dependent local-density approximation. The effects of deformation, the bonding of individual O atoms on the surface, and coverage by SiO 2 layers on the highest occupied molecular orbital-lowest unoccupied molecular orbital and optical gaps are systematically compared. It is found that all three can have a significant impact. Oxygen bonded to the surface and deformation cause the greatest reduction in the gaps, particularly in combination.
URI: http://ktisis.cut.ac.cy/handle/10488/7473
ISSN: 1098-0121
DOI: 10.1103/PhysRevB.82.125310
Rights: © 2010 The American Physical Society
Type: Article
Appears in Collections:Άρθρα/Articles

Show full item record

SCOPUSTM   
Citations 20

17
checked on Nov 24, 2017

WEB OF SCIENCETM
Citations 10

15
Last Week
0
Last month
checked on Nov 18, 2017

Page view(s)

21
Last Week
1
Last month
2
checked on Nov 24, 2017

Google ScholarTM

Check

Altmetric


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.