Strain-dependent work function of metal surfaces: Insights from first-principles investigation

Establishing a fundamental understanding of the relationship between electronic work function (WF) and applied strain is crucial for the development flexible electrodes of and enhancement of metal corrosion resistance. The underlying mechanisms of this relationship have remained unknown, largely due to inconsistencies from previous studies caused by different strain states and the complex impact of anisotropic surface effects. In this study, we employ first-principles methods to investigate the work functions of strained metal surfaces. Our research findings suggest that lateral strain states significantly affect the WF, while strain perpendicular to the surface has minimal influence. Through subjecting the metal surface to linear elastic deformation, we establish a canonical relationship between the work function and strain. Further comparison of work functions under biaxial strain indicates that surfaces with high atom packing density exhibit greater susceptibility to strain. The mechanism behind the strain-dependent WF is attributed to the interplay of bulk electronic structure and surface dipole effects, which. These effects are influenced by volume changes and the redistributedion of charge density. To this end, we propose an effective strain-induced approach for engineering the WF of metal electrode is proposeds, with potential applications in other various materials.