• Corpus ID: 227127004

Discovery of materials with extreme work functions by high-throughput density functional theory and machine learning

  title={Discovery of materials with extreme work functions by high-throughput density functional theory and machine learning},
  author={Peter Schindler and Evan R. Antoniuk and Gowoon Cheon and Yanbing Zhu and Evan J Reed},
  journal={arXiv: Materials Science},
The work function is the key surface property that determines how much energy is required for an electron to escape the surface of a material. This property is crucial for thermionic energy conversion, band alignment in heterostructures, and electron emission devices. Data-driven predictions of bulk material properties have been widely explored and work functions of elemental crystals have been studied thoroughly. However, the work functions of more complex compounds have not been investigated… 
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