A 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)Br_x=1–3, I_(3−x)Cl_x=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.

中文翻译：

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揭示基于铅/锡的三卤化物钙钛矿太阳能电池半导体的带隙与结合能之间的化学反应

首次针对本研究中研究的四个十元三卤化钙钛矿型铅钙钛矿太阳能电池半导体系列中的每一个，首次建立了报告的实验带隙（固体）与DFT计算的结合能（气体）之间的关系。包括CH ₃ NH ₃ PBY ₃，CsPbY ₃，CH ₃ NH ₃ SNY ₃和CsSnY ₃（Y = I _{（3- X）}溴_{X = 1-3}，我_{（3- X）}氯_{X = 1-3}， Br _{（3- x）} Cl _{x = 1-3}，以及IBrCl）。通过使用相应分子构件的0 K气相高能学，该关系无疑为固态太阳能电池薄膜的光电特性的基础理解提供了新的维度。