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arXiv · 2512.10647

Ferroelectric metal-organic frameworks as wide band gap materials

Monirul Shaikh·Sathiyamoorthy Buvaneswaran·Asif Latief Bhat·Trilochan Sahoo·Saurabh Ghosh
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Abstract

Wide band gap materials are particularly relevant at high temperatures. The band gap shrinkage at higher temperatures prevents device applications with narrow band gap semiconductors. Considering $\alpha$-phase strontium cyanurate as a prototype structure, we identify a group of metal-organic frameworks (MOFs) that exhibit ultra-wide band gaps ranging from 5.5 to 5.7 eV. Recently, a strontium cyanurate compound was found to undergo a phase transition from a high-symmetry $\beta$-phase to a low-symmetry ferroelectric $\alpha$-phase when the temperature was reduced. In the present study, utilizing group theory techniques, we unravel that a zone-center $\Gamma_2^-$ phonon mode modifies our structures from high-symmetry $\beta$-phase to a low-symmetry $\alpha$-phase for A$_3$(O$_3$C$_3$N$_3$)$_2$ MOFs with A = Mg, Ca, Sr, and Ba. We implement first-principles calculations to investigate structural, ferroelectric, and optical properties of these compounds in $\alpha$-phase. The switching barriers between bistable polar states are also estimated. Further, to realize their feasibility, we examine the dynamical and thermal stabilities for all of these MOFs.

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Monirul Shaikh, Sathiyamoorthy Buvaneswaran, Asif Latief Bhat, Trilochan Sahoo, Saurabh Ghosh. 2025-12-11. Ferroelectric metal-organic frameworks as wide band gap materials. https://arxiv.org/abs/2512.10647

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