Acta Photonica Sinica, Volume. 52, Issue 8, 0816002(2023)
Dielectric Properties and Interface Characteristics of ZrSSe，HfSSe and Their 2D Heterojunctions
Figures & Tables(11)
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. 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
Table 1. Calculated band gaps for monolayer IVB-VIA Janus structures and TMDs
View tableView in ArticleTable 1. Calculated band gaps for monolayer IVB-VIA Janus structures and TMDs
ZrSSe ZrS2 ZrSe2 HSSe HfS2 HfSe2 PBE+SOC 0.25 0.79 0.21 0.41 0.91 0.32 PBE+SOC first direct gap 1.06 1.67 1.11 1.36 2.05 1.42 HSE06 1.04 2.16 1.07 1.20 2.40 1.32 HSE06 first direct gap 1.97 1.68 1.09 2.32 2.06 1.44
Table 2. Peak positions，relevant transition bands，and electron transition directions of the dielectric function for ZrSSe monolayer structures
View tableView in ArticleTable 2. Peak positions，relevant transition bands，and electron transition directions of the dielectric function for ZrSSe monolayer structures
Imaginary part Position Valence band Conduction band Direction ε2∥ 1.6 eV 1，2 1，2 Γ→M ε2∥ 1.6 eV 1，2 1，2 K→M ε2∥ 1.6 eV 1，2，3，4 1，2，3 M→Γ ε2∥ 1.6 eV 1，2，3，4 1，2，3 K→Γ ε2∥ 2.5 eV 1，2，3，4，5 1，2，3 K→Γ ε2∥ 2.5 eV 1，2，3，4，5 1，2，3 M→Γ ε2∥ 2.5 eV 1，2，3，4 1，2 K→M ε2∥ 2.5 eV 1，2，3，4 1，2 Γ→M ε2∥ 5.1 eV 1，2，3 1，2，3 Γ→K ε2∥ 5.1 eV 1，2，3 1，2，3 K→Γ ε2∥ 5.1 eV 3，4 1 Γ→M ε2∥ 5.1 eV 3，4 1 M→Γ ε2∥ 5.1 eV 1，2，3，4 1 M→K ε2∥ 5.1 eV 1，2，4 1 K→M ε2∥ 5.1 eV 2，3 2 Γ→M ε2∥ 5.1 eV 2，3 2，3 M→Γ ε2∥ 5.1 eV 1，2，3 3 Γ→M ε2⊥ 4.9 eV 5，6 1，2 M→K ε2⊥ 4.9 eV 5，6 1，2 Γ→K
Table 3. peak positions，relevant transition bands，and electron transition directions of the Dielectric function for HfSSe monolayer structures
View tableView in ArticleTable 3. peak positions，relevant transition bands，and electron transition directions of the Dielectric function for HfSSe monolayer structures
Imaginary part Position Valence band Conduction band Direction ε2∥ 1.8 eV 1，2 1，2，3 Γ→M ε2∥ 1.8 eV 1，2 1，2，3 K→M ε2∥ 1.8 eV 1，2，3，4 1，2，3 M→Γ ε2∥ 1.8 eV 1，2，3，4 1，2，3 K→Γ ε2∥ 2.9 eV 1，2，3，4 1，2 M→Γ ε2∥ 2.9 eV 1，2，3，4 1，2 K→Γ ε2∥ 2.9 eV 1，2，3，4 1，2 K→M ε2∥ 2.9 eV 1，2，3，4 1，2 M→Γ ε2∥ 5.5 eV 5 1 M→K ε2∥ 5.5 eV 5 1，2，3 Γ→K ε2∥ 5.5 eV 5 1，2，3 K→Γ ε2∥ 5.5 eV 5 2，3 Γ→M ε2∥ 5.5 eV 5 2，3 M→Γ ε2⊥ 5.3 eV 1 1 K→Γ ε2⊥ 5.3 eV 1 1 Γ→K
Tools
Get Citation
Copy Citation Text
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
Paper Information
Category:
Received: Dec. 30, 2022
Accepted: Mar. 29, 2023
Published Online: Sep. 26, 2023
The Author Email: ZHAO Qiyi (qiyi_xiyouphy@163.com)
© Copyright 2018-2021 | Chinese Laser Press.
All Rights Reserved 沪ICP备15018463号-20