Coordination-resolved local bond contraction and electron binding-energy entrapment of Si atomic clusters and solid skins

Abstract

Consistency between x-ray photoelectron spectroscopy measurements and density-function theory calculations confirms our bond order-length-strength notation-incorporated tight-binding theory predictions on the quantum entrapment of Si solid skin and atomic clusters. It has been revealed that bond-order deficiency shortens and strengthens the Si-Si bond, which results in the local densification and quantum entrapment of the core and valence electrons. Unifying Si clusters and Si( 001) and ( 111) skins, this mechanism has led to quantification of the 2p binding energy of 96.089 eV for an isolated Si atom, and their bulk shifts of 2.461 eV. Findings evidence the significance of atomic undercoordination that is of great importance to device performance. V

Temperature effects, energy shifts, and band entropies of Si semiconductors

“…The surface-effect data for Si (111) at 953 K and 1493 K. XPS spectrum is decomposed into the bulk (B) and surface (S i ) components from higher (smaller value) to lower BE upon background correction. The bulk atoms of BE shifts and bond parameter m obtained by XPS peak splitting are consistent with the diamond structure Si and Ge surfaces [23,24].…”

“…As mentioned above (Figure 3A,B, Table 4), the 2p orbital of an isolated Si atom has a BE of 96.739 ± 0.008 eV [23], from which we conclude that the energy level of bulk Si deviates from that of an isolated atom by 2.461 eV. The structure of the XPS spectrum shows that, on the one hand, the BE of bulk Si is 99.20 eV, which is less than that of the surface atoms.…”

Coordination-Resolved Electron Spectrometrics

“…Table summarizes the respectively optimized z , E ν ( z ), E ν (0), and Δ E ν (12). Reprinted with permission from ref . Copyright 2014 American Institute of Physics.…”

“…DFT revealed distances between atom E and its neighbors denoted 1, 2, and 3 are 0.2577, 0.3572, and 0.3394 nm with respect to the bulk distance of 0.3840, 0.4503, and 0.3840 nm. Reprinted with permission from ref . Copyright 2014 American Institute of Physics.…”

Skin Bond Electron Relaxation Dynamics of Germanium Manipulated by Interactions with H2, O2, H2O, H2O2, HF, and Au

“…The (100) and (111)s urfaces are decomposed into three components, respectively,w hichi s consistentw ith Si (100) and (111)s urfaces. [42] Moreover,f inetuning results in z 1 = 5.08 instead of 4.0 for the (100) skin because the diamond structure is an interlocko ft wo fcc unit cells. The layer-resolved Ge 3d spectra for the (100) and (111) skins show consistently that atomicu nder-coordination results in local quantum entrapment.…”