Infrared and Raman Spectra of BiOX and BiOX (X = S, Se, and Te) Studied from First Principles Calculations

Overview

Journal RSC Adv

Publisher Royal Society of Chemistry

Specialty Chemistry

Date 2022 May 6

PMID 35520592

Authors

Yao-Di Xu

Cong Wang

Yang-Yang Lv

Y B Chen

Shu-Hua Yao

Jian Zhou

Affiliations

Soon will be listed here.

Abstract

The bismuth oxychalcogenide compounds contain many different kinds of materials, such as BiOX and BiOX (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 BiOSe the calculated frequency of the A 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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