期刊
RSC ADVANCES
卷 9, 期 31, 页码 18042-18049出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c9ra02584g
关键词
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资金
- National Key R&D Program of China [2016YFA0201104]
- National Basic Research Program of China [2015CB659400]
- National Natural Science Foundation of China [51872134, 51890860, 11890702, 51721001]
- Natural Science Foundation of Jiangsu Province, China [BK20171343]
- Innovation Program for the Talents of China Postdoctoral Science Foundation [BX20180137]
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 A(1g) 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.
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