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Updated: Feb 2, 2026

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
Optical Properties of Graphene/MoS₂ Heterostructure: First Principles Calculations
Bin Qiu1, Xiuwen Zhao2, Guichao Hu3
1School of Physics and Electronics, Shandong Normal University, Jinan 250014, China. qiubin@stu.sdnu.edu.cn.
Abstract:
The electronic structure and the optical properties of Graphene/MoS₂ heterostructure (GM) are studied based on density functional theory. Compared with single-layer graphene, the bandgap will be opened; however, the bandgap will be reduced significantly when compared with single-layer MoS₂. Redshifts of the absorption coefficient, refractive index, and the reflectance appear in the GM system; however, blueshift is found for the energy loss spectrum. Electronic structure and optical properties of single-layer graphene and MoS₂ are changed after they are combined to form the heterostructure, which broadens the extensive developments of two-dimensional materials.
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