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Updated: Feb 17, 2026

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
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The Narrowest Band Gap Ever Observed in Molecular Ferroelectrics: Hexane-1,6-diammonium Pentaiodobismuth(III)
Han-Yue Zhang1, Zhenhong Wei2, Peng-Fei Li1
1Ordered Matter Science Research Center and Jiangsu Key Laboratory for Science and Applications of Molecular Ferroelectrics, Southeast University, Nanjing, 211189, P. R. China.
Abstract:
Narrow band gaps and excellent ferroelectricity are intrinsically paradoxical in ferroelectrics as the leakage current caused by an increase in the number of thermally excited carriers will lead to a deterioration of ferroelectricity. A new molecular ferroelectric, hexane-1,6-diammonium pentaiodobismuth (HDA-BiI5 ), was now developed through band gap engineering of organic-inorganic hybrid materials. It features an intrinsic band gap of 1.89 eV, and thus represents the first molecular ferroelectric with a band gap of less than 2.0 eV. Simultaneously, low-temperature solution processing was successfully applied to fabricate high-quality ferroelectric thin films based on HDA-BiI5 , for which high-precision controllable domain flips were realized. Owing to its narrow band gap and excellent ferroelectricity, HDA-BiI5 can be considered as a milestone in the exploitation of molecular ferroelectrics, with promising applications in high-density data storage and photovoltaic conversion.
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