Effect of Cr-doping on the electronic structure and work function of α-Fe2O3 thin films
文献信息
Li Chen, Hongmei Liu, Zhishan Mi, Changmin Shi, Lijie Qiao
We investigate the effect of Cr-doping on the properties of α-Fe2O3(001) thin films with Fe termination using the local density approximation plus a Hubbard U correction. We find that both the doping site and concentration of Cr atoms dramatically affect the electronic structure and work function (WF) of α-Fe2O3 films. The results demonstrate that it is most energetically favorable for Cr atoms to substitute the Fe atoms in the sub-surface of α-Fe2O3 thin films. The doping of Cr atoms in the sub-surface not only lowers the band gap of the film but also greatly enhances the work function by 0.9 eV with respect to the pure α-Fe2O3 film. The increase of WF correlates with the reduction of occupied O px/py states at the top valence band which leads to a decrease of the Fermi energy. As the Cr concentration changes from 4.2% to 16.7%, the WF firstly increases, and then drops. The WF reaches a maximum of 6.61 eV for the Cr concentration of 8.3%. These results suggest that doping Cr atoms in a α-Fe2O3(001) thin film can increase the corrosion potential and benefits the protection of steel from corrosion.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.



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