https://doi.org/10.1140/epjb/s10051-025-00932-3
Regular Article - Solid State and Materials
Influence of biaxial strain on the optoelectronic properties of Se-doped monolayer MoTe2
1
College of Architecture and Civil Engineering, Shenyang University of Technology, Shenliao Westroad Economic and Technological Development District, No. 111, Shenyang, Liaoning, People’s Republic of China
2
School of Physics, Shenyang Normal University, Shenyang, People’s Republic of China
Received:
8
February
2025
Accepted:
21
April
2025
Published online:
5
May
2025
In this paper, the effect of biaxial strain on the optoelectronic properties of Se-doped monolayer MoTe2 (Se–MoTe₂) is systematically investigated using first-principles calculations based on density functional theory. The results demonstrate that the bandgap of the system increases from the intrinsic value of 1.049–1.064 eV upon substituting Te with Se while maintaining direct bandgap characteristics. The bandgap decreases significantly under biaxial tensile strain, with the system undergoing a semiconductor-to-metal transition at 12% tensile strain. Compressive strain induces a transition from direct to indirect bandgap and enhances charge transfer. Strain profoundly influences optical properties: Tensile strain causes red-shifted absorption and reflection peaks, increases the real part of the dielectric function, and elevates electron hopping probability. Conversely, compressive strain induces blue-shifted optical responses, with the absorption coefficient reaching a maximum value of 1.43 × 105 cm⁻1 at – 9% strain, accompanied by substantial light absorption enhancement. These findings establish a theoretical foundation for the material's applications in optoelectronic devices.
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© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2025
Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
