![](/images/graphics-bg.png)
Electronic Structure of Hydrogenated and Surface-Modified GaAs Nanocrystals : Ab Initio Calculations
Joint Authors
Abduljalil, Hayder M.
Abdulsattar, Mudar Ahmed
Naji Nasir, Hamsa
Source
Advances in Condensed Matter Physics
Issue
Vol. 2012, Issue 2012 (31 Dec. 2012), pp.1-5, 5 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2012-12-24
Country of Publication
Egypt
No. of Pages
5
Main Subjects
Abstract EN
Two methods are used to simulate electronic structure of gallium arsenide nanocrystals.
The cluster full geometrical optimization procedure which is suitable for small nanocrystals and large unit cell that simulates specific parts of larger nanocrystals preferably core part as in the present work.
Because of symmetry consideration, large unit cells can reach sizes that are beyond the capabilities of first method.
The two methods use ab initio Hartree-Fock and density functional theory, respectively.
The results show that both energy gap and lattice constant decrease in their value as the nanocrystals grow in size.
The inclusion of surface part in the first method makes valence band width wider than in large unit cell method that simulates the core part only.
This is attributed to the broken symmetry and surface passivating atoms that split surface degenerate states and adds new levels inside and around the valence band.
Bond length and tetrahedral angle result from full geometrical optimization indicate good convergence to the ideal zincblende structure at the centre of hydrogenated nanocrystal.
This convergence supports large unit cell methodology.
Existence of oxygen atoms at nanocrystal surface melts down density of states and reduces energy gap.
American Psychological Association (APA)
Naji Nasir, Hamsa& Abdulsattar, Mudar Ahmed& Abduljalil, Hayder M.. 2012. Electronic Structure of Hydrogenated and Surface-Modified GaAs Nanocrystals : Ab Initio Calculations. Advances in Condensed Matter Physics،Vol. 2012, no. 2012, pp.1-5.
https://search.emarefa.net/detail/BIM-464716
Modern Language Association (MLA)
Naji Nasir, Hamsa…[et al.]. Electronic Structure of Hydrogenated and Surface-Modified GaAs Nanocrystals : Ab Initio Calculations. Advances in Condensed Matter Physics No. 2012 (2012), pp.1-5.
https://search.emarefa.net/detail/BIM-464716
American Medical Association (AMA)
Naji Nasir, Hamsa& Abdulsattar, Mudar Ahmed& Abduljalil, Hayder M.. Electronic Structure of Hydrogenated and Surface-Modified GaAs Nanocrystals : Ab Initio Calculations. Advances in Condensed Matter Physics. 2012. Vol. 2012, no. 2012, pp.1-5.
https://search.emarefa.net/detail/BIM-464716
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-464716