Comprehensive electronic structure of Si nanocrystal
Other Title(s)
التركيب الإلكتروني لبلورة سيليكون نانوية
Author
Source
Journal of al-Qadisiyah for Pure Science
Issue
Vol. 22, Issue 2 (30 Jun. 2017)12 p.
Publisher
al-Qadisiyah University College of Science
Publication Date
2017-06-30
Country of Publication
Iraq
No. of Pages
12
Main Subjects
Abstract EN
The properties of oxidized surface and core have been investigated.
using of STO-3G(Slater Type Orbitals)foundation is made to be able to compare RHF(Roothaan-Hartree-Fock)method with semiempirical methods using the complete neglect of differential overlap (CNDO)which uses Slater type orbitals (STO).
outcomes revealed that the electronic properties converge to some limit as the size of the nanocrystal increases.
Increasing the size of the core of a nanocrystal resulted in anraise of energy gap (3.54 eV), valance band width (14.21 eV), and cohesive energy (9.15 eV).The lattice constant of the core and oxidized surface parts illustrate a decreasing movement as the nanocrystal increases in size that converges to 0.528 nm.
Surface and core convergence to the same lattice constant reflects good adherence of oxide layer at the surface.
The nanocrystal surface shows smaller gap (1.08 eV) and higher valence band whilst compared to the core part due to the oxygen atoms at the surface the diminution of structural symmetry.
American Psychological Association (APA)
Husayn, Husayn Fadil. 2017. Comprehensive electronic structure of Si nanocrystal. Journal of al-Qadisiyah for Pure Science،Vol. 22, no. 2.
https://search.emarefa.net/detail/BIM-850955
Modern Language Association (MLA)
Husayn, Husayn Fadil. Comprehensive electronic structure of Si nanocrystal. Journal of al-Qadisiyah for Pure Science Vol. 22, no. 2 (2017).
https://search.emarefa.net/detail/BIM-850955
American Medical Association (AMA)
Husayn, Husayn Fadil. Comprehensive electronic structure of Si nanocrystal. Journal of al-Qadisiyah for Pure Science. 2017. Vol. 22, no. 2.
https://search.emarefa.net/detail/BIM-850955
Data Type
Journal Articles
Language
English
Notes
Record ID
BIM-850955