Anisotropic work function of elemental crystals

Abstract

The work function is a fundamental electronic property of a solid that varies with the facets of a crystalline surface. It is a crucial parameter in spectroscopy as well as materials design, especially for technologies such as thermionic electron guns and Schottky barriers. In this work, we present the largest database of calculated work functions for elemental crystals to date. This database contains the anisotropic work functions of more than 100 polymorphs of about 72 elements and up to a maximum Miller index of two and three for non-cubic and cubic crystals, respectively. The database has been rigorously validated against previous experimental and computational data where available. We also propose a weighted work function based on the Wulff shape that can be compared to measurements from polycrystalline specimens, and show that this weighted work function can be modeled empirically using simple atomic parameters. Furthermore, for the first time, we were able to analyze simple bond breaking rules for metallic systems beyond a maximum Miller index of one, allowing for a more generalized investigation of work function anisotropy.

References in corpus (4)

• Surface energies, work functions, and surface relaxations of low index metallic surfaces from first-principles
• Properties of real metallic surfaces: Effects of density functional semilocality and van der Waals nonlocality
• Pressure-driven Superconductivity in Transition-metal Pentatelluride HfTe5
• Variation in electron work function with temperature and its effect on the Young's modulus of metals

Cited by in corpus (11)

• Discovery of stable surfaces with extreme work functions by high-throughput density functional theory and machine learning
• Accelerating the prediction of inorganic surfaces with machine learning interatomic potentials
• MAST-SEY: MAterial Simulation Toolkit for Secondary Electron Yield. A monte carlo approach to secondary electron emission based on complex dielectric functions
• Atomic cluster expansion for Pt-Rh catalysts: From ab initio to the simulation of nanoclusters in few steps
• Understanding and predicting trends in adsorption energetics on monolayer transition metal dichalcogenides
• Data-driven analysis of the electronic-structure factors controlling the work functions of perovskite oxides
• The morphology and interface structure of titanium on graphene
• Reactivity of ultra-thin Kagome Metal FeSn towards Oxygen and Water
• FIRE-GNN: Force-informed, Relaxed Equivariance Graph Neural Network for Rapid and Accurate Prediction of Surface Properties
• Atomic step disorder on polycrystalline surfaces leads to spatially inhomogeneous work functions
• Work Function Trends and New Low Work Function Boride and Nitride Materials for Electron Emission Applications