Work Function of Simple Metals: Relation between Theory and Experiment

Abstract

A variational calculation of the face-dependent work function with pseudopotential corrections employed has been performed. Critical analysis of the comparison between the calculated work function values and the experimental polycrystalline data is also given. The polycrystalline work function data may be treated as the mean low-index work function values and compared with the ones calculated. The use of the simple variational method and the Ashcroft pseudopotential for the description of metallic ions leads to good agreement between theory and experiment, and also enables to explain the increasing or decreasing tendency of work function values in different series of the simple metals.

Correlation of Electron Work Function and Surface-Atomic Structure of Some d Transition Metals

“…The arithmetic means A A l and B B or, if necessary, single A 1 and B constants were taken from data in Tables 1-4. A set of three planes of the close structure class was also chosen by Wojciechowski and Bogdanow [41] to calculate their polycrystalline j for simple metals with a good result.…”

SrFx‐based electron‐selective contact with high tolerance to thickness for crystalline silicon solar cells enabling efficiency over 21%

“…In addition, the F 1s peak of the SrF x /Al contact, as shown in Figure 2C, can be fitted by two sub‐peaks, including the aluminum fluoride (AlF 3 ) component at 686.1 eV and SrF 2 at 684.5 eV, confirming a displacement reaction between pristine SrF 2 and Al, expressed as Equation () 29 . The generation of low‐WF Sr (~2.5 eV) shown in Figure S2A is beneficial to the SrF x /Al contact 30,31 . Noted that the Al 2p peak of the SrF x /Al contact (Figure 2D) shifts to a higher binding energy (+0.3 eV) in comparison with that of Al bulk, representing that a dipole layer is formed and the extraction of the electron should be accelerated 29 .…”

“…29 The generation of low-WF Sr ($2.5 eV) shown in Figure S2A is beneficial to the SrF x /Al contact. 30,31 Noted that the Al 2p peak of the SrF x /Al contact (Figure 2D) shifts to a higher binding energy (+0.3 eV) in comparison with that of Al bulk, representing that a dipole layer is formed and the extraction of the electron should be accelerated. 29 In contrast, regarding the SrF x /LiF/Al and LiF/SrF x /Al contacts, Al 2p shifts to lower binding energy of À0.4 and À0.2 eV, respectively, as shown in Figures 2D and S2B.…”

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

“…In contrast, the value obtained for three atom thick alkali metal slabs along (111) plane is slightly lower and four atom thick slab is higher than the reported bulk values. All the theoretical bulk values (orange colored line in WF plots) are taken from the previous reports and plotted along with the calculated WF values for a clear comparison [63, 81]. The WF plots clearly suggests that the WF is independent of the alkali metal layer thickness with (110) facet, however, WF is higher in mono atomically thin membranes of alkali metal surfaces along (100) plane.…”