The structural characteristics and qualities of two-dimensional (2D) materials can be engineered and improved for use in practical applications by applying strain. In this study, the structural, electronic, and optical properties of 2D YCCl MXene are investigated by density functional theory (DFT). Our results show that the transition of bandgap indirect–direct occur under 8 % tensile strain which is related to the electronic states around the Fermi level. Moreover, the phonon spectra indicate that 2D YCCl can continue to be stable with +8 % strain. The optical properties are investigated under the biaxial strain. The results of the absorption spectrum show that 2D YCCl has good absorption in the near-infrared, visible, and UV regions. Hence, this material may be used in solar cell applications. Our results indicate that the tunable electronic and optical properties of semiconducting YCCl MXene make them a promising candidate for the future applications of optoelectronic devices.

中文翻译：

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Y2CCl2 Mxene 的电子和光学特性：通过双轴应变调节带隙

通过施加应变，可以设计和改进二维 (2D) 材料的结构特征和质量，以用于实际应用。在本研究中，通过密度泛函理论 (DFT) 研究了 2D YCCl MXene 的结构、电子和光学性质。我们的结果表明，带隙间接-直接转变发生在 8% 拉伸应变下，这与费米能级附近的电子态有关。此外，声子谱表明 2D YCCl 在 +8% 应变下可以继续保持稳定。研究了双轴应变下的光学特性。吸收光谱结果表明2D YCCl在近红外、可见光和紫外区均具有良好的吸收。因此，该材料可用于太阳能电池应用。我们的结果表明，半导体 YCCl MXene 的可调谐电子和光学特性使其成为光电器件未来应用的有希望的候选者。