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

IF 1.6 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

The European Physical Journal B Pub Date : 2025-05-24 DOI:10.1140/epjb/s10051-025-00948-9

Zhihong Shi, Ying Wang, Nan Yang, Jinghan Ji, Guili Liu, Guoying Zhang

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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

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拉伸应变对缺陷Te体系MoTe2光电性能的影响

本文利用第一性原理模拟了变形对MoTe2缺陷体系光电特性的调制。该研究记录了两种缺陷状态下单个系统的键长、缺陷形成能、能带结构、DOS和各种光学性质。结果表明，原始MoTe2是一种直接带隙半导体材料，双轴拉伸应变和缺陷措施都可以减小系统的带隙。当2个Te原子缺陷，拉伸应变达到6%时，体系的带隙接近于0，符合准金属性质。在光学性能方面，双轴拉伸应变和缺陷都降低了系统的吸收和反射峰，但增加了系统在红外区的反射率。在光学性能方面，缺陷体系在拉伸应变状态下的吸收系数和反射率总体下降，但在低能区有一定的增加。这些发现可能会对MoTe2在光伏电池中的灵活应用产生积极影响。图形抽象

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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