研究目的
Investigating the work function of polarized boron 2D atomic crystal and the effect of alkali metal adsorbates on it.
研究成果
The work function of the surface with alkali metal adsorbates decreases with the density of adsorbates, while the work function of the clean surface remains constant. This is due to the charge transfer between the alkali metal atoms and the boron sheet, forming a dipole layer.
研究不足
The study is limited to theoretical calculations and does not include experimental validation. The effects of other types of adsorbates or different conditions are not explored.
1：Experimental Design and Method Selection
The calculations are carried out with density functional theory (DFT) implemented in VASP. The electron-core interactions were treated in the projector augmented wave (PAW) approximation. The density functional is treated by generalized gradient approximation (GGA) with the Perdew–Burke–Ernzerhof correlation (PBE) potential.
2：Sample Selection and Data Sources
α-boron sheet is used as the sample. Alkali metal atoms (Li, Na, K) are absorbed on one side of the sheet.
3：List of Experimental Equipment and Materials
VASP software for DFT calculations.
4：Experimental Procedures and Operational Workflow
Full relaxation of magnetization was performed for spin-polarized calculations. All atoms were fully relaxed until the force on each atom is less than 10-3 eV/ ?. The Brillion zone of the supercell structure is sampled with a 6 × 6 × 1 k point grid.
5：Data Analysis Methods
The work function is calculated based on the charge transfer between the alkali metal atoms and the boron sheet.
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