First-principle study of quantum confinement effect on small sized silicon quantum dots using density-functional theory

M. M. Anas, A. P. Othman, Geri Kibe Gopir

Research output: Chapter in Book/Report/Conference proceedingConference contribution

4 Citations (Scopus)

Abstract

Density functional theory (DFT), as a first-principle approach has successfully been implemented to study nanoscale material. Here, DFT by numerical basis-set was used to study the quantum confinement effect as well as electronic properties of silicon quantum dots (Si-QDs) in ground state condition. Selection of quantum dot models were studied intensively before choosing the right structure for simulation. Next, the computational result were used to examine and deduce the electronic properties and its density of state (DOS) for 14 spherical Si-QDs ranging in size up to ~2 nm in diameter. The energy gap was also deduced from the HOMO-LUMO results. The atomistic model of each silicon QDs was constructed by repeating its crystal unit cell of face-centered cubic (FCC) structure, and reconstructed until the spherical shape obtained. The core structure shows tetrahedral (Td) symmetry structure. It was found that the model need to be passivated, and hence it was noticed that the confinement effect was more pronounced. The model was optimized using Quasi-Newton method for each size of Si-QDs to get relaxed structure before it was simulated. In this model the exchange-correlation potential (Vxc) of the electrons was treated by Local Density Approximation (LDA) functional and Perdew-Zunger (PZ) functional.

Original languageEnglish
Title of host publication2014 UKM FST Postgraduate Colloquium - Proceedings of the Universiti Kebangsaan Malaysia, Faculty of Science and Technology 2014 Postgraduate Colloquium
EditorsZahari Ibrahim, Haja Maideen Kader Maideen, Nazlina Ibrahim, Nurul Huda Abd Karim, Taufik Yusof, Fatimah Abdul Razak, Nurulkamal Maseran, Rozida Mohd Khalid, Noor Baa'yah Ibrahim, Hasidah Mohd. Sidek, Mohd Salmi Md Noorani, Norbert Simon
PublisherAmerican Institute of Physics Inc.
Pages104-109
Number of pages6
ISBN (Electronic)9780735412507
DOIs
Publication statusPublished - 1 Jan 2014
Event2014 Postgraduate Colloquium of the Universiti Kebangsaan Malaysia, Faculty of Science and Technology, UKM FST 2014 - Selangor, Malaysia
Duration: 9 Apr 201411 Apr 2014

Publication series

NameAIP Conference Proceedings
Volume1614
ISSN (Print)0094-243X
ISSN (Electronic)1551-7616

Other

Other2014 Postgraduate Colloquium of the Universiti Kebangsaan Malaysia, Faculty of Science and Technology, UKM FST 2014
CountryMalaysia
CitySelangor
Period9/4/1411/4/14

Fingerprint

quantum dots
density functional theory
silicon
Newton methods
electronics
ground state
symmetry
cells
approximation
crystals
electrons
simulation

Keywords

  • Density functional theory (DFT)
  • DOS plot
  • HOMO-LUMO gap
  • LDA-PZ
  • Quantum dots (QDs)

ASJC Scopus subject areas

  • Physics and Astronomy(all)

Cite this

Anas, M. M., Othman, A. P., & Gopir, G. K. (2014). First-principle study of quantum confinement effect on small sized silicon quantum dots using density-functional theory. In Z. Ibrahim, H. M. K. Maideen, N. Ibrahim, N. H. A. Karim, T. Yusof, F. A. Razak, N. Maseran, R. M. Khalid, N. B. Ibrahim, H. M. Sidek, M. S. M. Noorani, ... N. Simon (Eds.), 2014 UKM FST Postgraduate Colloquium - Proceedings of the Universiti Kebangsaan Malaysia, Faculty of Science and Technology 2014 Postgraduate Colloquium (pp. 104-109). (AIP Conference Proceedings; Vol. 1614). American Institute of Physics Inc.. https://doi.org/10.1063/1.4895180

First-principle study of quantum confinement effect on small sized silicon quantum dots using density-functional theory. / Anas, M. M.; Othman, A. P.; Gopir, Geri Kibe.

2014 UKM FST Postgraduate Colloquium - Proceedings of the Universiti Kebangsaan Malaysia, Faculty of Science and Technology 2014 Postgraduate Colloquium. ed. / Zahari Ibrahim; Haja Maideen Kader Maideen; Nazlina Ibrahim; Nurul Huda Abd Karim; Taufik Yusof; Fatimah Abdul Razak; Nurulkamal Maseran; Rozida Mohd Khalid; Noor Baa'yah Ibrahim; Hasidah Mohd. Sidek; Mohd Salmi Md Noorani; Norbert Simon. American Institute of Physics Inc., 2014. p. 104-109 (AIP Conference Proceedings; Vol. 1614).

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Anas, MM, Othman, AP & Gopir, GK 2014, First-principle study of quantum confinement effect on small sized silicon quantum dots using density-functional theory. in Z Ibrahim, HMK Maideen, N Ibrahim, NHA Karim, T Yusof, FA Razak, N Maseran, RM Khalid, NB Ibrahim, HM Sidek, MSM Noorani & N Simon (eds), 2014 UKM FST Postgraduate Colloquium - Proceedings of the Universiti Kebangsaan Malaysia, Faculty of Science and Technology 2014 Postgraduate Colloquium. AIP Conference Proceedings, vol. 1614, American Institute of Physics Inc., pp. 104-109, 2014 Postgraduate Colloquium of the Universiti Kebangsaan Malaysia, Faculty of Science and Technology, UKM FST 2014, Selangor, Malaysia, 9/4/14. https://doi.org/10.1063/1.4895180
Anas MM, Othman AP, Gopir GK. First-principle study of quantum confinement effect on small sized silicon quantum dots using density-functional theory. In Ibrahim Z, Maideen HMK, Ibrahim N, Karim NHA, Yusof T, Razak FA, Maseran N, Khalid RM, Ibrahim NB, Sidek HM, Noorani MSM, Simon N, editors, 2014 UKM FST Postgraduate Colloquium - Proceedings of the Universiti Kebangsaan Malaysia, Faculty of Science and Technology 2014 Postgraduate Colloquium. American Institute of Physics Inc. 2014. p. 104-109. (AIP Conference Proceedings). https://doi.org/10.1063/1.4895180
Anas, M. M. ; Othman, A. P. ; Gopir, Geri Kibe. / First-principle study of quantum confinement effect on small sized silicon quantum dots using density-functional theory. 2014 UKM FST Postgraduate Colloquium - Proceedings of the Universiti Kebangsaan Malaysia, Faculty of Science and Technology 2014 Postgraduate Colloquium. editor / Zahari Ibrahim ; Haja Maideen Kader Maideen ; Nazlina Ibrahim ; Nurul Huda Abd Karim ; Taufik Yusof ; Fatimah Abdul Razak ; Nurulkamal Maseran ; Rozida Mohd Khalid ; Noor Baa'yah Ibrahim ; Hasidah Mohd. Sidek ; Mohd Salmi Md Noorani ; Norbert Simon. American Institute of Physics Inc., 2014. pp. 104-109 (AIP Conference Proceedings).
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