Effect of tensile strain on the optoelectronic properties of defective Te systems MoTe2

Zhihong Shi, Ying Wang (), Nan Yang, Jinghan Ji, Guili Liu and Guoying Zhang
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Zhihong Shi: Shenyang University of Technology
Ying Wang: Shenyang University of Technology
Nan Yang: Shenyang University of Technology
Jinghan Ji: Shenyang University of Technology
Guili Liu: Shenyang University of Technology
Guoying Zhang: Shenyang Normal University

The European Physical Journal B: Condensed Matter and Complex Systems, 2025, vol. 98, issue 5, 1-11

Abstract: Abstract 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. Graphical abstract

Date: 2025
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DOI: 10.1140/epjb/s10051-025-00948-9

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