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Updated: Jan 26, 2026
Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
Published on: May 27, 2020
Crystal structure design and multiband physical properties of quaternary sulfide Ba5Bi2Co2S10 for optoelectronic
Kejun Bu1, Xian Zhang, Jian Huang
1State Key Laboratory of High Performance Ceramics and Superfine Microstructure, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050, P. R. China. huangfq@mail.sic.ac.cn.
Abstract:
Multiband materials have received increasing attention due to their superior solar absorption properties. Here we design a new multiband compound, namely Ba5Bi2Co2S10, which crystallizes in the space group C22h-P21/m (No. 11) of the monoclinic system. Ba5Bi2Co2S10 is composed of one-dimensional 1∞[Bi2Co2S10]10- chains along the a axis. The adjacent chains are separated by Ba2+ ions. The optical band gap of the compound is 1.05 eV and 0.74 eV, presenting typical multi-absorption characteristics. First-principles calculations, which are perfectly consistent with the experimental results, show that the hybrid coupling effect between Co and S gives rise to multiband characteristics. Evident optoelectronic conversion properties were observed under visible light illumination with a photocurrent density of 4.0 mA cm-2 at 1 V.
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