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Electronic and Optical Properties of Small Hydrogenated Silicon Quantum Dots Using Time-Dependent Density Functional Theory
Joint Authors
Anas, Muhammad Mus-’ab
Gopir, Geri
Source
Issue
Vol. 2015, Issue 2015 (31 Dec. 2015), pp.1-9, 9 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2015-10-18
Country of Publication
Egypt
No. of Pages
9
Main Subjects
Abstract EN
This paper presents a systematic study of the absorption spectrum of various sizes of small hydrogenated silicon quantum dots of quasi-spherical symmetry using the time-dependent density functional theory (TDDFT).
In this study, real-time and real-space implementation of TDDFT involving full propagation of the time-dependent Kohn-Sham equations were used.
The experimental results for SiH4 and Si5H12 showed good agreement with other earlier calculations and experimental data.
Then these calculations were extended to study larger hydrogenated silicon quantum dots with diameter up to 1.6 nm.
It was found that, for small quantum dots, the absorption spectrum is atomic-like while, for relatively larger (1.6 nm) structure, it shows bulk-like behavior with continuous plateau with noticeable peak.
This paper also studied the absorption coefficient of silicon quantum dots as a function of their size.
Precisely, the dependence of dot size on the absorption threshold is elucidated.
It was found that the silicon quantum dots exhibit direct transition of electron from HOMO to LUMO states; hence this theoretical contribution can be very valuable in discerning the microscopic processes for the future realization of optoelectronic devices.
American Psychological Association (APA)
Anas, Muhammad Mus-’ab& Gopir, Geri. 2015. Electronic and Optical Properties of Small Hydrogenated Silicon Quantum Dots Using Time-Dependent Density Functional Theory. Journal of Nanomaterials،Vol. 2015, no. 2015, pp.1-9.
https://search.emarefa.net/detail/BIM-1069052
Modern Language Association (MLA)
Anas, Muhammad Mus-’ab& Gopir, Geri. Electronic and Optical Properties of Small Hydrogenated Silicon Quantum Dots Using Time-Dependent Density Functional Theory. Journal of Nanomaterials No. 2015 (2015), pp.1-9.
https://search.emarefa.net/detail/BIM-1069052
American Medical Association (AMA)
Anas, Muhammad Mus-’ab& Gopir, Geri. Electronic and Optical Properties of Small Hydrogenated Silicon Quantum Dots Using Time-Dependent Density Functional Theory. Journal of Nanomaterials. 2015. Vol. 2015, no. 2015, pp.1-9.
https://search.emarefa.net/detail/BIM-1069052
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1069052