文献类型：期刊文献

英文题名：Electronic and optical properties of Zr2CO2/WS2 van der Waals heterostructures: First-principles study

作者：Zhou, Rui[1];Tong, Hua[1];Xu, Qingguo[2];Zhang, Rui[1];Hao, Guoqiang[3]

机构：[1]East China Univ Sci & Technol, Sch Mat Sci & Engn, Shanghai 200237, Peoples R China;[2]China Aerosp Sci & Technol Corp 8 Acad, Shanghai 200241, Peoples R China;[3]Shanghai Inst Technol, Sch Chem & Environm Engn, Shanghai 201418, Peoples R China

年份：2024

卷号：192

外文期刊名：MICRO AND NANOSTRUCTURES

收录：;EI(收录号：20242316192917);WOS:【SCI-EXPANDED(收录号:WOS:001255122300001)】；

基金：Data availability Data will be made available on request. Acknowledgements This work was supported by the National Natural Science Foundation of China (22303031) . Appendix A. Supplementary data Supplementary data to this article can be found online at https://doi.org/10.1016/j.micrna.2024.207880.

语种：英文

外文关键词：Zr2CO2; WS2; van der Waals heterostructures; Photodetector

摘要：Enhancing the photosensitivity and response speed of transition metal dichalcogenides (TMDs)based photodetectors through the construction of semiconductor heterostructures poses an ongoing challenge in optoelectronic devices field. In this study, we conducted a systematic investigation using first-principles calculations to explore the characteristics of MXene/TMDs heterostructures, specifically focusing on the Zr2CO2/WS2 heterostructure. Computational analysis verifies that the Zr2CO2/WS2 heterostructure displays a type II band alignment, which facilitates efficient carrier separate transportation within the heterostructure. In both the zigzag and armchair directions, the heterostructure formation enhances the carrier mobilities. Furthermore, modulation of the heterostructure is accomplished by applying external electric fields and axial stress. Notably, the light absorption ability of the Zr2CO2/WS2 heterostructure is more sensitive to external electric fields rather than interlayer distance. Overall, Zr2CO2/WS2 van der Waals heterostructures offer inherent advantages for the development of high-performance photodetectors.