Adv. Mater. Interfaces, 10, 2300277 (2023)
First‐Principle Study of Bandgap Engineering and Optical Properties of Monolayer WSe2 in Second Near‐Infrared Windows
Ruoli Zhao1, Ling Liu2, Jiahui Pei1, Changlong Liu1,*, Tianyu Liu1,2* and Xiao‐Dong Zhang1,3,*
1 Department of Physics and Tianjin Key Laboratory of Low Dimensional Materials Physics and Preparing Technology School of Sciences Tianjin University Tianjin 300350 China
2 Center for Joint Quantum Studies School of Science Tianjin University Tianjin 300350 China
3 Tianjin Key Laboratory of Brain Science and Neural Engineering Academy of Medical Engineering and Translational Medicine Tianjin University Tianjin 300072 China
* liuchanglong@tju.edu.cn, tianyu_liu@tju.edu.cn, xiaodongzhang@tju.edu.cn
Abstract
Fluorescence imaging in the second near‐infrared II (NIR‐II) window is opening up new possibilities in bioimaging due to its low scattering rate within the tissue. The integration of 2D materials with NIR‐II fluorescence will enable the development of multifunctional imaging probes. However, there are very few 2D materials that can fluoresce in the NIR‐II range. Monolayer WSe2 is a potential 2D material, but its photoluminescence (PL) around 790 nm is still far from the NIR‐II range due to its bandgap of 1.54 eV. In this study, it is investigated the electronic structures, dielectric functions, and PL spectra for Te, I, and Cr‐doped monolayer WSe2, as well as W and S vacant monolayer WSe2. Most of the defected monolayer WSe2 remain semiconductors, except for a few configurations exhibiting metallic properties after making vacancies. Among the monolayer WSe2 under investigation, the Cr‐doped WSe2 performs the best, exhibiting a strong PL peak in NIR‐II with a decreased bandgap around 1.0 eV. As increasing Cr concentration, the peak shifts further toward the red end of the spectrum due to an enhancement of p–d transition. The results provide a useful guideline for material synthesis applied in NIR‐II bioimaging and other biophysics.
