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Computation 2017, 5(3), 39; doi:10.3390/computation5030039

Time-Dependent Density-Functional Theory and Excitons in Bulk and Two-Dimensional Semiconductors

1
Department of Physics, University of Central Florida, Orlando, FL 32816-2385, USA
2
Department of Applied Physics, Aalto University, P.O. Box 11100, FI-00076 Aalto, Finland
*
Author to whom correspondence should be addressed.
Received: 21 July 2017 / Revised: 10 August 2017 / Accepted: 15 August 2017 / Published: 25 August 2017
(This article belongs to the Special Issue In Memory of Walter Kohn—Advances in Density Functional Theory)
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Abstract

In this work, we summarize the recent progress made in constructing time-dependent density-functional theory (TDDFT) exchange-correlation (XC) kernels capable to describe excitonic effects in semiconductors and apply these kernels in two important cases: a “classic” bulk semiconductor, GaAs, with weakly-bound excitons and a novel two-dimensional material, MoS2, with very strongly-bound excitonic states. Namely, after a brief review of the standard many-body semiconductor Bloch and Bethe-Salpether equation (SBE and BSE) and a combined TDDFT+BSE approaches, we proceed with details of the proposed pure TDDFT XC kernels for excitons. We analyze the reasons for successes and failures of these kernels in describing the excitons in bulk GaAs and monolayer MoS2, and conclude with a discussion of possible alternative kernels capable of accurately describing the bound electron-hole states in both bulk and two-dimensional materials. View Full-Text
Keywords: excitons; time-dependent DFT; exchange-correlation kernel excitons; time-dependent DFT; exchange-correlation kernel
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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Turkowski, V.; Din, N.U.; Rahman, T.S. Time-Dependent Density-Functional Theory and Excitons in Bulk and Two-Dimensional Semiconductors. Computation 2017, 5, 39.

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