Jing-Yun Qin, Qun-Wei Shu, Yi Yuan, Wei Qiu, Li-Hua Xiao, Ping Peng, Guo-Song Lu. First-principles investigation on electronic structure and solar radiation shielding performance of Tl0.33WO3 [J]. Acta Physica Sinica, 2020, 69(4): 047102-1
- Acta Physica Sinica
- Vol. 69, Issue 4, 047102-1 (2020)
Fig. 1. Top view of the 2 × 2 × 1 supercell of Tl-doped h-WO3
Fig. 2. Energy band structure and DOS of pure h-WO3: (a) Energy band structure; (b) TDOS of h-WO3; (c) PDOS of W; (d) PDOS of O1; (e) PDOS of O2
Fig. 3. Energy band structure and DOS of Tl0.33WO3: (a) Energy band structure; (b) TDOS of Tl0.33WO3; (c) PDOS of Tl; (d) PDOS of W; (d) PDOS of O1; (e) PDOS of O2
Fig. 4. Optical performance of h-WO3 and Tl0.33WO3: (a) Imaginary part of the dielectric function; (b) reflectivity; (c) absorption spectrum
Fig. 5. Theoretical transmittance of h-WO3 and Tl0.33WO3 films: (a) The compacted film; (b) the coated film
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Table 1.
Lattice parameters, band gap and formation energy of pure h-WO3 before and after Tl-doped
Tl掺杂六方相WO3前、后的晶格参数、带隙与形成能
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