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

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Title: Effect of tensile strain on the optoelectronic properties of defective Te systems MoTe2.
Authors: Shi, Zhihong1 (AUTHOR), Wang, Ying1 (AUTHOR) sygywangying@hotmail.com, Yang, Nan1 (AUTHOR), Ji, Jinghan1 (AUTHOR), Liu, Guili1 (AUTHOR), Zhang, Guoying2 (AUTHOR)
Source: European Physical Journal B: Condensed Matter. May2025, Vol. 98 Issue 5, p1-11. 11p.
Subjects: Semiconductor materials, Absorption coefficients, Optical properties, Chemical bond lengths, Energy bands
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. [ABSTRACT FROM AUTHOR]
Copyright of European Physical Journal B: Condensed Matter is the property of Springer Nature and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
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  Data: Effect of tensile strain on the optoelectronic properties of defective Te systems MoTe<subscript>2</subscript>.
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  Data: <searchLink fieldCode="JN" term="%22European+Physical+Journal+B%3A+Condensed+Matter%22">European Physical Journal B: Condensed Matter</searchLink>. May2025, Vol. 98 Issue 5, p1-11. 11p.
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  Data: <searchLink fieldCode="DE" term="%22Semiconductor+materials%22">Semiconductor materials</searchLink><br /><searchLink fieldCode="DE" term="%22Absorption+coefficients%22">Absorption coefficients</searchLink><br /><searchLink fieldCode="DE" term="%22Optical+properties%22">Optical properties</searchLink><br /><searchLink fieldCode="DE" term="%22Chemical+bond+lengths%22">Chemical bond lengths</searchLink><br /><searchLink fieldCode="DE" term="%22Energy+bands%22">Energy bands</searchLink>
– Name: Abstract
  Label: Abstract
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  Data: 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. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of European Physical Journal B: Condensed Matter is the property of Springer Nature and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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        Value: 10.1140/epjb/s10051-025-00948-9
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      – Code: eng
        Text: English
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        Type: general
      – SubjectFull: Absorption coefficients
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      – SubjectFull: Optical properties
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      – SubjectFull: Chemical bond lengths
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      – SubjectFull: Energy bands
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      – TitleFull: Effect of tensile strain on the optoelectronic properties of defective Te systems MoTe2.
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            – D: 01
              M: 05
              Text: May2025
              Type: published
              Y: 2025
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