Excitonic insulator states in molecular functionalized atomically-thin 
semiconductors

Christiansen, D.; Selig, M.; Rossi, M.; Knorr, A.

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Excitonic insulator states in molecular functionalized atomically-thin semiconductors

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Rossi, M.
Simulations from Ab Initio Approaches, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Fritz Haber Institute of the Max Planck Society;

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https://arxiv.org/abs/2112.03135
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Citation

Christiansen, D., Selig, M., Rossi, M., & Knorr, A. (2021). Excitonic insulator states in molecular functionalized atomically-thin semiconductors.

Cite as: https://hdl.handle.net/21.11116/0000-0009-97AD-A

Abstract

The excitonic insulator is an elusive electronic phase exhibiting a correlated excitonic ground state. Materials with such a phase are expected to have intriguing properties such as excitonic high-temperature superconductivity. However, compelling evidence on the experimental realization is still missing. Here, we theoretically propose hybrids of two-dimensional semiconductors functionalized by organic molecules as prototypes of excitonic insulators, with the exemplary candidate WS₂-F6TCNNQ. This material system exhibits an excitonic insulating phase at room temperature with a ground state formed by a condensate of interlayer excitons. To address an experimentally relevant situation, we calculate the corresponding phase diagram for the important parameters: temperature, gap energy, and dielectric environment. Further, to guide future experimental detection, we show how to optically characterize the different electronic phases via far-infrared to terahertz (THz) spectroscopy.