Combining density functional theory with macroscopic QED for quantum light-matter interactions in 2D materials

Mark Kamper Svendsen (), Yaniv Kurman, Peter Schmidt, Frank Koppens, Ido Kaminer and Kristian S. Thygesen
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Mark Kamper Svendsen: Technical University of Denmark
Yaniv Kurman: Technion, Israel Institute of Technology
Peter Schmidt: The Barcelona Institute of Science and Technology
Frank Koppens: The Barcelona Institute of Science and Technology
Ido Kaminer: Technion, Israel Institute of Technology
Kristian S. Thygesen: Technical University of Denmark

Nature Communications, 2021, vol. 12, issue 1, 1-13

Abstract: Abstract A quantitative and predictive theory of quantum light-matter interactions in ultra thin materials involves several fundamental challenges. Any realistic model must simultaneously account for the ultra-confined plasmonic modes and their quantization in the presence of losses, while describing the electronic states from first principles. Herein we develop such a framework by combining density functional theory (DFT) with macroscopic quantum electrodynamics, which we use to show Purcell enhancements reaching 107 for intersubband transitions in few-layer transition metal dichalcogenides sandwiched between graphene and a perfect conductor. The general validity of our methodology allows us to put several common approximation paradigms to quantitative test, namely the dipole-approximation, the use of 1D quantum well model wave functions, and the Fermi’s Golden rule. The analysis shows that the choice of wave functions is of particular importance. Our work lays the foundation for practical ab initio-based quantum treatments of light-matter interactions in realistic nanostructured materials.

Date: 2021
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Persistent link: https://EconPapers.repec.org/RePEc:nat:natcom:v:12:y:2021:i:1:d:10.1038_s41467-021-23012-3

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DOI: 10.1038/s41467-021-23012-3

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