A prospectus for thickness dependent electronic properties of two‐dimensional metals using density functional theory calculation

Abstract The properties of elemental metals have long been known, but the effect of two dimensionality on their electronic properties remain unclear. Scrutiny of the facet and thickness dependent electronic properties of ultrathin two‐dimensional (2D) metal layers is therefore of profound interest. Herein, an attention has been devoted to investigate the electronic properties of one to four atom thick layers of 45 elemental metal along (100), (110), (001)/(111) facets using density functional theory calculations. The result unveils that except 2D buckled honeycomb (bHC) Bi all other metals retain their conducting behavior in layered form. However, the band opening was observed in 2D bHC Na and K upon using HSE06 method. It is interesting to mention that the Dirac cone was observed in the electronic band structure of bHC Rb and Cs. The calculated WF value for monolayers substantially varies when compared with their corresponding multilayer and bulk.