Revealing the Chemistry between Band Gap and Binding Energy for Lead‐/Tin‐Based Trihalide Perovskite Solar Cell Semiconductors

Publisher： John Wiley & Sons Inc

E-ISSN： 1864-564x|11|2|449-463

ISSN： 1864-5631

Source： CHEMSUSCHEM (ELECTRONIC) CHEMISTRY AND SUSTAINABILITY, ENERGY & MATERIALS, Vol.11, Iss.2, 2018-01, pp. : 449-463

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Abstract

AbstractA relationship between reported experimental band gaps (solid) and DFT‐calculated binding energies (gas) is established, for the first time, for each of the four ten‐membered lead (or tin) trihalide perovskite solar cell semiconductor series examined in this study, including CH3NH3PbY3, CsPbY3, CH3NH3SnY3 and CsSnY3 (Y=I(3−x)Brx=1–3, I(3−x)Clx=1–3, Br(3−x)Cl x=1–3, and IBrCl). The relationship unequivocally provides a new dimension for the fundamental understanding of the optoelectronic features of solid‐state solar cell thin films by using the 0 K gas‐phase energetics of the corresponding molecular building blocks.

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