Cesium-Coated Halide Perovskites as a Photocathode Material: Modeling Insights

Sina G. Lewis, Dibyajyoti Ghosh, Kevin L. Jensen, Daniel Finkenstadt, Andrew Shabaev, Samuel G. Lambrakos, Fangze Liu, Wanyi Nie, Jean Christophe Blancon, Liujiang Zhou, Jared J. Crochet, Nathan Moody, Aditya D. Mohite, Sergei Tretiak, Amanda J. Neukirch

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)


Photocathodes emit electrons when illuminated, a process utilized across many technologies. Cutting-edge applications require a set of operating conditions that are not met with current photocathode materials. Meanwhile, halide perovskites have been studied extensively and have shown a lot of promise for a wide variety of optoelectronic applications. Well-documented halide perovskite properties such as inexpensive growth techniques, improved carrier mobility, low trap density, and tunable direct band gaps make them promising candidates for next-generation photocathode materials. Here, we use density functional theory to explore the possible application of pure inorganic perovskites (CsPbBr3 and CsPbI3) as photocathodes. It is determined that the addition of a Cs coating improved the performance by lowering the work function anywhere between 1.5 and 3 eV depending on the material, crystal surface, and surface coverage. A phenomenological model, modified from that developed by Gyftopoulos and Levine, is used to predict the reduction in work function with Cs coverage. The results of this work aim to guide the further experimental development of Cs-coated halide perovskites for photocathode materials.

Original languageEnglish
Pages (from-to)6269-6276
Number of pages8
JournalJournal of Physical Chemistry Letters
Issue number27
Publication statusPublished - 15 Jul 2021
Externally publishedYes


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