Time-Dependent Density-Functional Theory And Excitons In Bulk And Two-Dimensional Semiconductors

Keywords

Exchange-correlation kernel; Excitons; Time-dependent DFT

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.

Publication Date

9-1-2017

Publication Title

Computation

Volume

5

Issue

3

Document Type

Article

Personal Identifier

scopus

DOI Link

https://doi.org/10.3390/computation5030039

Socpus ID

85045376770 (Scopus)

Source API URL

https://api.elsevier.com/content/abstract/scopus_id/85045376770

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