Gonghe DU, Xudong HU, Qianwen YANG, Yonggang XU, Zhaoyu REN, Qiyi ZHAO. Dielectric Properties and Interface Characteristics of ZrSSe，HfSSe and Their 2D Heterojunctions[J]. Acta Photonica Sinica, 2023, 52(8): 0816002
- Acta Photonica Sinica
- Vol. 52, Issue 8, 0816002 (2023)
Fig. 1. Schematic of Janus MXY cross section and high symmetric k point on Brillouin zone for band structural calculation. The dark blue represents transition metal atoms，baby blue and green represent chalcogenide atoms
Fig. 2. Band structures and Modulus of gradient of difference for monolayer ZrSSe and HfSSe
Fig. 3. DOS and PDOS of monolayers ZrSSe and HfSSe
Fig. 4. Imaginary and Real part of dielectric functions of monolayer ZrSSe and HfSSe
Fig. 5. The local planar-averaged DOS of ZrSSe/HfSSe and the three heterojunctions structure
Fig. 6. Band structures and the charge densities of the three heterojunctions
Fig. 7. Calculated absorption coefficient I（ω），the energy loss spectrum L（ω）and extinction coefficient K（ω）of the three heterojunctions
Fig. 8. Calculated absorbance A（ω）and transmission spectrum T（ω）of the three heterojunctions
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Table 1. Calculated band gaps for monolayer IVB-VIA Janus structures and TMDs
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Table 2. Peak positions，relevant transition bands，and electron transition directions of the dielectric function for ZrSSe monolayer structures
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Table 3. peak positions，relevant transition bands，and electron transition directions of the Dielectric function for HfSSe monolayer structures
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