Electronic structure and optical properties of CdWO4 with oxygen vacancy studied from first principles |
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| Authors: | Xiuwen Zhou Tingyu Liu Qiren Zhang Fang Cheng Hailing Qiao |
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| Affiliation: | 1. College of Science, University of Shanghai for Science and Technology, 516 JunGong Road, Shanghai 200093, China;2. Shanghai Key Laboratory of Contemporary Optics System, China;1. School of Materials Science and Engineering, Shanghai University, Shanghai 200444, China;2. Key Laboratory of Advanced Display and System Applications, Ministry of Education, Shanghai University, Shanghai 200072, China;1. Physics Department, Federal University of Sergipe, São Cristóvão, SE, Brazil;2. Brazilian Synchrotron Light Laboratory, Brazilian Center for Research in Energy and Materials, Campinas, SP, Brazil;1. College of Chemistry, Key Lab of Environment Friendly Chemistry and Application in Ministry of Education, Xiangtan University, Xiangtan 411105, China;2. State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou 350002, China;1. Institute of Special Materials and Technology, Fudan University, Shanghai, 200433, China;2. Department of Materials Science and NanoEngineering, Rice University, Houston, 77005, USA;1. College of Chemistry, Jilin University, Changchun 130026, PR China;2. Teaching Center of Basic Courses, Jilin University, Changchun 130062, PR China |
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| Abstract: | ![]()
The electronic structures, dielectric functions and absorption coefficient of both perfect CdWO4 crystal (CWO) and the CWO crystal containing oxygen vacancy (CWO: V O) have been studied using the CASTEP code with the lattice structure optimized. The calculated total density of states (TDOS) of CWO: V O indicates that the oxygen vacancy would introduce a new electronic state within the band gap compared with that of perfect CWO. The dielectric functions are calculated since the imaginary part of the dielectric function can reduce the optical absorption of a certain crystal, and then the absorption coefficient is calculated. The calculated absorption spectra show that CWO: V O exhibits two absorption bands in the ultraviolet and visible region, peaking at about 3.0 eV (413 nm) and 3.5 eV (354 nm), respectively, which are in agreement with the experimental results showing that the yellow CWO has two optical absorption bands in this region peaking at around 350 nm and 400 nm respectively. It can be concluded that oxygen vacancy causes these two absorption bands. The calculations also indicate that the optical properties of CWO exhibit anisotropy, and can be explained by the anisotropy of the crystal lattice. |
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