Infrared and Raman spectra of Bi2O2X and Bi2OX2 (X = S,Se, and Te) studied from first principles calculations |
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| Authors: | Yao-Di Xu Cong Wang Yang-Yang Lv Y. B. Chen Shu-Hua Yao Jian Zhou |
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| Affiliation: | National Laboratory of Solid State Microstructures and Department of Materials Science and Engineering, Nanjing University, Nanjing 210093 China.; National Laboratory of Solid State Microstructures and Department of Physics, Nanjing University, Nanjing 210093 China ; Collaborative Innovation Center of Advanced Microstructures, Nanjing University, Nanjing 210093 China ; Jiangsu Key Laboratory of Artificial Functional Materials, Nanjing University, Nanjing 210093 China |
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| Abstract: | The bismuth oxychalcogenide compounds contain many different kinds of materials, such as Bi2O2X and Bi2OX2 (X = S, Se, and Te). These materials have different but similar layered crystal structures and exhibit various interesting physical properties. Here, we have theoretically investigated their Raman and infrared spectra by first principles calculations based on density functional theory. It is found that in Bi2O2Se the calculated frequency of the A1g Raman active mode is in good agreement with the experimental measurements while the other three modes are ambiguous or not observed yet. The Raman and infrared spectra of other materials are also presented and need further confirmation. Our work provides the structural fingerprints of these materials, which could be helpful in identifying the crystal structures in future experiments.Crystal structures of bismuth oxychalcogenide compounds Bi2O2X and Bi2OX2 (X = S, Se, and Te). |
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