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. 2025 Jul 22;15(1):26658.
doi: 10.1038/s41598-025-09961-5.

Temperature-tunability of perovskite quasi-bound states in the continuum-metastructure for enhanced terahertz performance and CO2 sensing

Seyedeh Bita Saadatmand  1 , Vahid Ahmadi  2
Affiliations

Temperature-tunability of perovskite quasi-bound states in the continuum-metastructure for enhanced terahertz performance and CO2 sensing

Seyedeh Bita Saadatmand et al. Sci Rep. .

Abstract

This study explores the optical and mechanical properties, along with the thermodynamical and thermal stability of methylammonium lead iodide (MAPbI3), specifically for terahertz (THz) applications, utilizing first-principles density functional theory and finite element analysis. The refractive index of MAPbI3 remains stable in the THz region, showing no dispersion or loss, and can be finely tuned by temperature, exhibiting pronounced changes around the 60 °C phase transition. We propose a tunable metastructure that integrates MAPbI3, featuring periodic circular slot rings, to investigate bound states in the continuum (BICs) and quasi-BICs. By employing symmetry-breaking techniques, we effectively convert BICs into quasi-BICs, revealing temperature-tunable frequency shifts and quality factors that highlight the potential for innovative THz optoelectronic devices. Furthermore, our research examines the structure's capability for carbon dioxide gas sensing, achieving impressive results with a maximum sensitivity of 0.301 THz/RIU and a figure of merit of 1.911 × 105.

Keywords: 3D perovskite; Bound states in the continuum; THz region; Tunable metasurface.

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Conflict of interest statement

Declarations. Competing interests: The authors declare no competing interests.

Figures

Fig. 1
Fig. 1
(a) The schematic of the metasurface and (b) the asymmetric unit cell.
Fig. 2
Fig. 2
Various structures belonging to the C4υ symmetry class.
Fig. 3
Fig. 3
The refractive index of MAPbI3 for different temperatures (25–60℃) with x-polarization (a) real part and (b) imaginary part.
Fig. 4
Fig. 4
Thermal stability of MAPbI3 at different temperatures (25–60℃).
Fig. 5
Fig. 5
Displacement currents, electric, and magnetic fields for (a) A1, (b) B1, (c) A2, and (d) B2.
Fig. 6
Fig. 6
Multipole decomposition for q-BICs.
Fig. 7
Fig. 7
Q factors as a function of the asymmetry parameters for (a) A1, (b) B1, (c) A2, and (d) B2.
Fig. 8
Fig. 8
Depiction of the interaction between plane waves and the perturbed modes with electric fields indicated by arrows.
Fig. 9
Fig. 9
(a) Schematic representation of the structure with varying polarization angles, (b) Transmittance curves for different polarization angles at 25 °C.
Fig. 10
Fig. 10
Adsorption cases of 25% CO2 on MAPbI3.
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