2024
DOI: 10.1002/adfm.202401764
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Discovery of Stable Surfaces with Extreme Work Functions by High‐Throughput Density Functional Theory and Machine Learning

Peter Schindler,
Evan R. Antoniuk,
Gowoon Cheon
et al.

Abstract: The work function is the key surface property that determines the energy required to extract an electron from the surface of a material. This property is crucial for thermionic energy conversion, band alignment in heterostructures, and electron emission devices. This work presents a high‐throughput workflow using density functional theory (DFT) to calculate the work function and cleavage energy of 33,631 slabs (58,332 work functions) that are created from 3,716 bulk materials. The number of calculated surface … Show more

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