第二近红外窗口中单层WSe2带隙工程和光学性质的第一性原理研究,Advanced Materials Interfaces

当前位置： X-MOL 学术 › Adv. Mater. Interfaces › 论文详情

Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)

第二近红外窗口中单层WSe2带隙工程和光学性质的第一性原理研究
Advanced Materials Interfaces ( IF 4.3 ) Pub Date : 2023-07-14 , DOI: 10.1002/admi.202300277
Ruoli Zhao ₁ , Ling Liu ₂ , Jiahui Pei ₁ , Changlong Liu ₁ , Tianyu Liu _{1,

3} , Xiao‐Dong Zhang _{1,

2}

Affiliation

第二近红外 II (NIR-II) 窗口中的荧光成像由于其在组织内的低散射率，为生物成像开辟了新的可能性。二维材料与 NIR-II 荧光的集成将有助于多功能成像探针的开发。然而，很少有 2D 材料可以在 NIR-II 范围内发出荧光。单层WSe ₂是一种潜在的二维材料，但由于其带隙为1.54 eV，其在790 nm附近的光致发光（PL）仍然远离NIR-II范围。在本研究中，研究了Te、I和Cr掺杂单层WSe ₂以及W和S空位单层WSe ₂的电子结构、介电函数和PL光谱。大部分缺陷单层WSe ₂除了一些在产生空位后表现出金属特性的配置外，仍然是半导体。在所研究的单层WSe ₂中，Cr掺杂的WSe ₂表现最好，在NIR-II中表现出很强的PL峰，带隙减小到1.0 eV左右。随着 Cr 浓度的增加，由于p-d跃迁的增强，峰值进一步向光谱的红端移动。研究结果为 NIR-II 生物成像和其他生物物理学中应用的材料合成提供了有用的指导。

"点击查看英文标题和摘要"

First-Principle Study of Bandgap Engineering and Optical Properties of Monolayer WSe2 in Second Near-Infrared Windows

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.

更新日期：2023-07-14

点击分享查看原文

点击收藏

公开下载

阅读更多本刊新发论文本刊介绍/投稿指南