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Size dependent electronic properties of silicon quantum dots An analysis with hybrid, screened hybrid and local density functional theory

Gabay, D and Wang, X and Lomakin, V and Boag, A and Jain, M and Natan, A (2017) Size dependent electronic properties of silicon quantum dots An analysis with hybrid, screened hybrid and local density functional theory. In: COMPUTER PHYSICS COMMUNICATIONS, 221 . pp. 95-101.

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Official URL: http://doi.org/ 10.1016/j.cpc.2017.08.005

Abstract

We use an efficient projection scheme for the Fock operator to analyze the size dependence of silicon quantum dots (QDs) electronic properties. We compare the behavior of hybrid, screened hybrid and local density functionals as a function of the dot size up to 800 silicon atoms and volume of up to similar to 20 nm(3). This allows comparing the calculations of hybrid and screened hybrid functionals to experimental results over a wide range of QD sizes. We demonstrate the size dependent behavior of the band gap, density of states, ionization potential and HOMO level shift after ionization. We also demonstrate how the use of Graphical Processing Units (GPUs) can further accelerate such calculations. (C) 2017 Elsevier B.V. All rights reserved.

Item Type: Journal Article
Additional Information: Copy right for this article belongs to the ELSEVIER SCIENCE BV, PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
Department/Centre: Division of Physical & Mathematical Sciences > Physics
Depositing User: Id for Latest eprints
Date Deposited: 11 Nov 2017 07:23
Last Modified: 11 Nov 2017 07:23
URI: http://eprints.iisc.ac.in/id/eprint/58181

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