Time‐Dependent Density Functional Theory of Narrow Band Gap Semiconductors Using a Screened Range‐Separated Hybrid Functional

Wing, Dahvyd; Neaton, Jeffrey B.; Kronik, Leeor

doi:10.1002/adts.202000220

Title: Time‐Dependent Density Functional Theory of Narrow Band Gap Semiconductors Using a Screened Range‐Separated Hybrid Functional

Journal Article · Mon Nov 09 00:00:00 UTC 2020 · Advanced Theory and Simulations

DOI: https://doi.org/10.1002/adts.202000220 · OSTI ID:1782293

Wing, Dahvyd ^[1]; Neaton, Jeffrey B. ^[2];

^[1]

Department of Materials and Interfaces Weizmann Institute of Science Rehovoth 76100 Israel
Department of Physics University of California Berkeley Berkeley CA 94720 USA, Materials Sciences Division Lawrence Berkeley National Laboratory Berkeley CA 94720 USA, Kavli Energy NanoSciences Institute at Berkeley Berkeley 94720 USA

Abstract Predicting the band structure and optical absorption spectra of narrow band gap semiconductors is challenging for electronic structure methods. Here, it is shown shown that density functional theory can yield accurate band structures and time‐dependent density functional theory (TDDFT) can yield accurate optical absorption spectra for these systems. This is achieved by using a screened range‐separated hybrid (SRSH) functional with a single empirical parameter, fit to reproduce the experimental band gap. By comparing TDDFT results based on the SRSH approach with those obtained based on the Heyd–Scuseria–Ernzerhof functional it is shown that screened long‐range exact exchange improves the accuracy of the TDDFT spectra for these systems.

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Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1782293

Journal Information:: Advanced Theory and Simulations, Journal Name: Advanced Theory and Simulations Journal Issue: 12 Vol. 3; ISSN 2513-0390

Publisher:: Wiley Blackwell (John Wiley & Sons)Copyright Statement

Country of Publication:: Germany

Language:: English

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