Evidence map›Paper›PMID 35794152›Full record

ArticleScientific reports2022

First-principles study of the electronic and optical properties of Ho[Formula: see text] impurities in single-layer tungsten disulfide.

M A Khan, Michael N Leuenberger

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Article in Scientific reports, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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4 · The record

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5 · Who and what money

Authors and funding

2 authors.

M A KhanDepartment of Applied Physics, Federal Urdu University of Arts, Science and Technology, Islamabad, Pakistan.
Michael N LeuenbergerNanoScience Technology Center, Department of Physics, and College of Optics and Photonics, University of Central Florida, Orlando, FL 32826 USA.

Funding

Defense Sciences Office, DARPA HR00112220011
6 · The paper itself

Abstract

The electronic and optical properties of single-layer (SL) tungsten disulfide (WS[Formula: see text]) in the presence of substitutional Holmium impurities (Ho[Formula: see text]) are studied. Although Ho is much larger than W, density functional theory (DFT) including spin-orbit coupling is used to show that Ho:SL WS[Formula: see text] is stable. The magnetic moment of the Ho impurity is found to be 4.75[Formula: see text] using spin-dependent DFT. The optical selection rules identified in the optical spectrum match exactly the optical selection rules derived by means of group theory. The presence of neutral Ho[Formula: see text] impurities gives rise to localized impurity states (LIS) with f-orbital character in the band structure. Using the Kubo-Greenwood formula and Kohn-Sham orbitals we obtain atom-like sharp transitions in the in-plane and out-of-plane components of the susceptibility tensor, Im[Formula: see text] and Im[Formula: see text]. The optical resonances are in good agreement with experimental data.

Identifiers

PMID35794152
PMCPMC9259704

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