https://doi.org/10.1140/epjb/s10051-025-00948-9
Regular Article - Mesoscopic and Nanoscale Systems
Effect of tensile strain on the optoelectronic properties of defective Te systems MoTe2
1
College of Architecture and Civil Engineering, Shenyang University of Technology, 110870, Shenyang, China
2
College of Physical Science and Technology, Shenyang Normal University, 110034, Shenyang, China
Received:
18
March
2025
Accepted:
4
May
2025
Published online:
24
May
2025
In this paper, the modulation of the optoelectronic properties of MoTe2 defective systems by deformation is simulated using first principles. The study documents the bond lengths, defect formation energies, energy band structures, DOS, and various optical properties of the individual systems in both defect states. It is shown that pristine MoTe2 is a direct band-gap semiconductor material and that both biaxial tensile strain and defect measures reduce the bandgap of the system. When 2 Te atoms are defective, and the tensile strain reaches 6%, the bandgap of the system approaches 0, corresponding to quasi-metallic properties. In terms of optical properties, both biaxial tensile strain and defects reduce the absorption and reflection peaks of the system but increase the reflectivity in the infrared region. Regarding optical properties, the defective system shows an overall decrease in absorption coefficient and reflectance in the tensile strain state, but there is some increase in the low-energy region. These findings may positively impact the flexible application of MoTe2 in photovoltaics.
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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.
