First-principles study on optical properties of rare-earth doped monolayer WTe<sub>2</sub> with single tellurium vacancies

YIN Kaihui; ZHU Hongqiang; XU Fengxia; WU Zebang; GAO Tianjun; YANG Ying; FENG Qing; YUE Yuanxia; JIA Weiyao

doi:10.7498/aps.74.20251196

Abstract

Using first-principles calculations based on density functional theory with a plane-wave ultrasoft pseudopotential approach, we conduct computations using the CASTEP (Cambridge Sequential Total Energy Package) module within the Materials Studio software. The electronic band structures, densities of states, and optical properties of intrinsic monolayer WTe₂, monolayer WTe₂ with a single tellurium vacancy (V_Te), and rare-earth-doped V_Te-containing monolayer WTe₂ (V_Te-X, where X = Ce, Yb, Eu) are systematically investigated to explore the synergistic effects of rare-earth doping and tellurium vacancy defects on the optical properties of monolayer WTe₂. The results indicate that compared with the V_Te model, the V_Te-X models lead to a more pronounced enhancement of the optical performance in the infrared region (0–1.2 eV). All of V_Te-X structures exhibit metallic characteristics, with a notable increase in the density of states near the Fermi level. In particular, the V_Te-Yb model demonstrates significant improvement in the infrared range: the absorption coefficient, reflectivity, static dielectric constant, and peak value of the imaginary part of the dielectric function are enhanced by factors of 3.76, 1.83, 2.63, and 24.20, respectively, compared with those of pristine monolayer WTe₂. This study provides a theoretical foundation for designing infrared photodetectors based on monolayer WTe₂ substrates.

Keywords:

Authors and contacts

1.
College of Physics and Electronic Engineering, Chongqing Normal University, Chongqing 401331, China
2.
School of Physical Science and Technology, Southwest University, Chongqing 400715, China

Corresponding author: ZHU Hongqiang, 20132013@cqnu.edu.cn ; JIA Weiyao, wyjia@swu.edu.cn

Funds: Project supported by the Natural Science Foundation of Chongqing, China (Grant Nos. CSTB2023NSCQ-MSX0207, CSTB2023NSCQ-MSX0425) and the Science and Technology Research Program of Chongqing Municipal Education Commission, China (Grant Nos. KJQN202200569, KJQN202200507, KJQN202300513, KJZD-K202300516).

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References

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Cited By

图 1 (a) 单层WTe₂原子结构俯视图和侧视图; (b) 单层WTe₂能带结构图、态密度图

Figure 1. (a) Top and side views of monolayer WTe₂; (b) band structure and partial density of states of monolayer WTe₂.

DownLoad: Full-Size Img PowerPoint

图 2 不同缺席类型的单层WTe₂原子结构俯视图和侧视图　(a) V_Te; (b) V_Te-Ce(W); (c) V_Te-Yb(W); (d) V_Te- Eu(W)

Figure 2. Top and side views of atomic structures for monolayer WTe₂ with different defect types: (a) V_Te; (b) V_Te-Ce(W); (c) V_Te-Yb(W); (d) V_Te- Eu(W).

DownLoad: Full-Size Img PowerPoint

图 3 含V_Te-Yb(W)缺陷的单层WTe₂声子谱

Figure 3. Phonon spectrum of the V_Te-Yb(W) monolayer WTe₂.

DownLoad: Full-Size Img PowerPoint

图 4 不同缺陷类型的单层WTe₂能带结构图、态密度图　(a) V_Te; (b) V_Te-Ce(W); (c) V_Te-Yb(W); (d) V_Te-Eu(W)

Figure 4. Band structures and density of states for monolayer WTe₂ with different defect types: (a) V_Te; (b) V_Te-Ce(W); (c) V_Te-Yb(W); (d) V_Te-Eu(W).

DownLoad: Full-Size Img PowerPoint

图 5 含不同缺陷类型的单层WTe₂介电函数　(a) 实部图像; (b) 虚部图像

Figure 5. Dielectric function of monolayer WTe₂ with different defect types: (a) Real part; (b) imaginary part.

DownLoad: Full-Size Img PowerPoint

图 6 不同缺陷类型单层WTe₂的(a)光吸收谱和(b)反射谱

Figure 6. (a) Optical absorption spectra and (b) reflectance spectra for monolayer WTe₂ with different defect types.

DownLoad: Full-Size Img PowerPoint

map

[1]	Wu D, Mo Z H, Li X, Ren X Y, Shi Z F, Li X J, Zhang L, Yu X C, Peng H X, Zeng L H, Shan C X 2024 Appl. Phys. Rev. 11 041401 Google Scholar
[2]	Zhu S H, Liu H, Wu J X, Mei J L, Zhang R, Liu Y, Chen Y, Cai X H 2025 ACS Appl. Mater. Int. 17 22060 Google Scholar
[3]	Song T C, Jia Y, Yu G, Tang Y, Uzan A J, Zheng Z Y J, Guan H S, Onyszczak M, Singha R 2025 Phys. Rev. Res. 7 013224 Google Scholar
[4]	Kim H, Yoo Y D 2025 Adv. Sci. 12 2500516 Google Scholar
[5]	Yang H, Synnatschke K, Yoon J, Mirhosseini H, Hermes I M, Li X D, Neumann C, Morag A, Turchanin A, Kühne T D, Parkin S S P, Yang S, Nia A S, Feng X L 2025 ACS. Nano. 19 14309 Google Scholar
[6]	Song T C, Jia Y Y, Yu G, Tang Y, Wang P J, Singha R, Gui X, Uzan-Narovlansky A J, Onyszczak M, Watanabe K, Taniguchi T, Cava R J, Schoop L M, Ong N P, Wang S F 2024 Nat. Phys. 20 269 Google Scholar
[7]	Xu S Y, Ma Q, Shen H T, Fatemi V, Wu S F, Chang T R, Chang G Q, Mier Valdivia A M, Chan C K, Gibson Q D, Zhou J D, Liu Z, Watanabe K, Taniguchi T, Lin H, Cava R J, Fu L, Gedik N, Jarillo-Herrero P 2018 Nat. Phys. 14 900 Google Scholar
[8]	Liu X, Zhao H Q, Chen Y, Liang X X, Liu S X, Huang Z Q, Wu Z P, Mao Y L, Shi X 2024 Mater. Today Chem. 38 102077 Google Scholar
[9]	Liu Y W, Xiao C, Li Z, Xie Y 2016 Adv. Energy Mater. 6 1600436 Google Scholar
[10]	Li J, Liang Y C, Li X X, Wei G M, Zhang Z H, Chen Q 2025 Mole. Cata. 579 115048
[11]	Schuler B, Qiu D Y, Refaely-Abramson S, Kastl C, Chen C, Barja S, Koch R, Ogletree F, Aloni S 2019 Phys. Rev. Lett. 123 076801 Google Scholar
[12]	Yelgel C, Yelgel Ö C 2024 Model. Sim. Mater. Sci. Eng. 32 085016 Google Scholar
[13]	Wu D, Guo J W, Wang C Q, Ren X Y, Chen Y S, Lin P, Zeng L H, Shi Z F, Li X J, Shan C X, Jie J S 2021 ACS Nano 15 10119 Google Scholar
[14]	Torun E, Sahin H, Cahangirov S, Rubio A, Peeters F M 2016 J. App. Phys. 119 074307 Google Scholar
[15]	刘源, 黄友强, 赵英杰, 白功勋, 徐时清 2021 激光与光电子学进展 58 1516014 Google Scholar Liu Y, Huang Y Q, Zhao Y J, Bai G X, Xu S Q 2021 Las. Opt. Prog. 58 1516014 Google Scholar
[16]	Xu D, Chen W Y, Zeng M Q, Xue H F, Chen Y X, Sang X H, Xiao Y, Zhang T, Unocic R R, Xiao K, Fu L 2018 Angew. Chem. Int. Edit. 57 755 Google Scholar
[17]	Li L S, Carter E A 2019 J. Am. Chem. Soc. 141 10451 Google Scholar
[18]	Chiritescu C, Cahill D, Nguyen N, Johnson D, Bodapati A, Keblinski P, Zschack P 2007 Science 315 351 Google Scholar
[19]	Clark S J, Segall M D, Pickard C J, Hasnip P J, Probert M I J, Refson K, Payne M C 2005 Z. Krist. Cryst. Mater. 220 567 Google Scholar
[20]	Pfrommer B G, Côté M, Louie S G, Cohen M L 1997 J. Comput. Phys. 131 233 Google Scholar
[21]	Yang Z H, Wang X Y, Su X P 2012 J. Central South Univ. 19 1796 Google Scholar
[22]	Luo L, Zhu H Q, Yin K H, Wu Z B, Xu F X, Gao T J, Yue Y X, Chen J J, Feng Q, Yang Y, Jia W Y 2024 ACS Ome. 10 1486
[23]	Chauhan I, Kaur M, Singh K, Kumar A 2025 Adv. Semi. 1 169
[24]	Du D X, Flannigan D J 2020 Struc. Dynam. 7 024103 Google Scholar
[25]	Saraswat R, Kolos M, Verma R, Karlický F, Bhattacharya S 2024 J. Phys. Chem. C 128 8341 Google Scholar
[26]	Basiuk V A, Henao-Holguín L V 2014 J. Comp. Theo. Nano. 11 1609 Google Scholar
[27]	Tong Z, Dumitrică T, Frauenheim T 2021 Phys. Chem. Chem. Phy. 23 19627 Google Scholar

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First-principles study on optical properties of rare-earth doped monolayer WTe₂ with single tellurium vacancies

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Corresponding author: ZHU Hongqiang, 20132013@cqnu.edu.cn ; JIA Weiyao, wyjia@swu.edu.cn

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First-principles study on optical properties of rare-earth doped monolayer WTe2 with single tellurium vacancies

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Corresponding author: ZHU Hongqiang, 20132013@cqnu.edu.cn ; JIA Weiyao, wyjia@swu.edu.cn

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First-principles study on optical properties of rare-earth doped monolayer WTe₂ with single tellurium vacancies