Skin Bond Electron Relaxation Dynamics of Germanium Manipulated by Interactions with H2, O2, H2O,H2O2, HF,and Au |
| |
| Authors: | Lihong Wu Maolin Bo Yongling Guo Prof Yan Wang Can Li Prof Yongli Huang Prof Chang Q Sun |
| |
| Institution: | 1. Key Laboratory of Low-dimensional Materials and Application Technology (Ministry of Education), School of Materials Science and Engineering, Xiangtan University, Xiangtan, China;2. School of Information and Electronic Engineering, Hunan University of Science and Technology, Hunan, China;3. Institute for Coordination Bond Metrology and Engineering, College of Materials Science and Engineering, China Jiliang University, Hangzhou, China;4. NOVITAS, School of Electrical and Electronic Engineering, Nanyang Technological University, Singapore, Singapore |
| |
| Abstract: | Although germanium performs amazingly well at sites surrounding hetero‐coordinated impurities and under‐coordinated defects or skins with unusual properties, having important impact on electronic and optical devices, understanding the behavior of the local bonds and electrons at such sites remains a great challenge. Here we show that a combination of density functional theory calculations, zone‐resolved X‐ray photoelectron spectroscopy, and bond order length strength correlation mechanism has enabled us to clarify the physical origin of the Ge 3d core‐level shift for the under‐coordinated (111) and (100) skin with and without hetero‐coordinated H2, O2, H2O, H2O2, HF impurities. The Ge 3d level shifts from 27.579 (for an isolated atom) by 1.381 to 28.960 eV upon bulk formation. Atomic under‐coordination shifts the binding energy further to 29.823 eV for the (001) and to 29.713 eV for the (111) monolayer skin. Addition of O2, HF, H2O, H2O2 and Au impurities results in quantum entrapment by different amounts, but H adsorption leads to polarization. |
| |
| Keywords: | core-level shift density functional theory germanium hetero-coordination chemistry under-coordination physics |
|
|
