Absorption versus adsorption: high-throughput computation of impurities in 2D materials

Keyphrases

• Impurities 100%
• Adsorption 100%
• Dopant 100%
• Two Dimensional Materials 100%
• High-throughput Computation 100%
• Adsorption Sites 66%
• Valence Electrons 66%
• Density Functional Theory 33%
• Two Dimensional 33%
• High-throughput 33%
• Lattice Parameter 33%
• Magnetic Moment 33%
• Adatoms 33%
• Structure Characterization 33%
• Chemical Elements 33%
• Distinct Mechanism 33%
• Host Material 33%
• Low Coordination 33%
• Absorption Site 33%
• Characterization Parameters 33%
• Energy Moment 33%
• Open Database 33%
• Monolayer Structure 33%
• Impurity Atoms 33%
• Interstitial Position 33%
• Partially Filled 33%
• Defect Formation Energy 33%
• Two-dimensional Crystals 33%
• Two-dimensional Monolayer 33%
• Throughput Density 33%
• Python Toolbox 33%

Material Science

• Doping (Additives) 100%
• Two-Dimensional Material 100%
• Monolayers 66%
• Lattice Constant 33%
• Density 33%
• Point Defect 33%