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Strain Effects in the Work Function and Charge Transfer of the Au(111) Surface
Silong Quan1,2, Yuhua Zhang1,3,4, Haixin Liu2
1Jiangxi Province Key Laboratory of Nuclear Physics and Technology, East China University of Technology, Nanchang, Jiangxi 330013, People's Republic of China.
Langmuir : the ACS Journal of Surfaces and Colloids
|July 30, 2024
Summary
Strain significantly impacts the work function (WF) of gold surfaces. Compressive strain increases WF, while tensile strain decreases it, due to complex electronic structure changes.
Area of Science:
- Materials Science
- Surface Science
- Computational Physics
Background:
- Work function (WF) is a critical parameter of metal surfaces, reflecting electronic structure and surface microstructure.
- Understanding WF behavior under strain is essential for designing advanced electronic devices.
Purpose of the Study:
- To investigate the effects of uniaxial and biaxial strain on the work function (WF) of Au(111) surfaces.
- To elucidate the underlying mechanisms of strain-induced changes in vacuum level, Fermi level, and WF.
Main Methods:
- Utilizing first-principles calculations to simulate and analyze strain effects on the Au(111) surface.
- Systematically studying the response of vacuum level and Fermi level to varying strain conditions.
Main Results:
- Both vacuum level and Fermi level increase with compressive strain and decrease with tensile strain.
- Strain effects on vacuum and Fermi levels exhibit superposition for biaxial strain.
- Work function changes result from a competition between vacuum level and Fermi level responses to strain.
Conclusions:
- Work function increases with compressive uniaxial strain and decreases with tensile uniaxial strain.
- Under compressive biaxial strain, WF initially increases slightly before decreasing due to faster Fermi level shifts.
- Tensile biaxial strain consistently decreases the work function of Au(111).
