This study investigates the alterations in structural, electronic, and optical characteristics of ZnSe1−x Inx (x = 0%, 12.5%, 25%) employing the framework of density functional theory (DFT), utilizing generalized gradient approximation (GGA) in conjunction with the full‐potential linearized augmented plane wave (FP‐LAPW) approach. The findings reveal that pure ZnSe exhibits a direct bandgap of 1.79 eV at the Γ point, which reduces to 0 eV upon doping with Indium, indicating a transition to metallic characteristics. This change is attributed to the predominant involvement of the d‐orbital of Zn, s‐orbital of Se, and p‐orbitals of Indium in the valence band of ZnSe1−x Inx materials. Conversely, the s‐orbital of Zn predominantly contributes to the conduction band of undoped ZnSe, whereas the d‐orbitals of Indium play a significant role in the conduction band of ZnSe1−x Inx (x = 0%, 12.5%, 25%). Moreover, the study computes other optical parameters, including reflectivity, electron energy loss spectrum, extinction coefficient, refractive index, and absorption coefficient, as functions of photon energy. A notable observation is the considerable rise in the zero‐frequency dielectric constant, ε1(0), which increases from 5.0 in pure ZnSe to 40.0 and 50.0 in Indium‐doped ZnSe, highlighting a significant alteration in electronic properties. Furthermore, optical analyses demonstrate an expansion in the absorption coefficient spectrum, which extends from photon energies of 2.0 eV in pristine ZnSe to begin at 0 eV in Indium‐doped variants, indicating a broadening of the material's capacity to absorb light across a wider spectrum of photon energies. This expansion infers improved light absorption potential, which could be particularly beneficial for the fabrication of light‐emitting modules and solar energy converters. These insights underline the considerable influence that Indium incorporation exerts on the band architecture and optical responses of ZnSe, offering critical directions for the advancement of optoelectronic devices.

中文翻译：

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深入了解二元和掺杂的 DFT 计算电子和光学特性：用于光电应用的硒化物

本研究研究了 ZnSe 的结构、电子和光学特性的变化1−X在X（X= 0%, 12.5%, 25%）采用密度泛函理论（DFT）框架，利用广义梯度近似（GGA）结合全势线性化增强平面波（FP-LAPW）方法。研究结果表明，纯 ZnSe 在 Γ 点表现出 1.79 eV 的直接带隙，在掺杂铟后降至 0 eV，表明向金属特性的转变。这种变化归因于 ZnSe 价带中 Zn 的 d 轨道、Se 的 s 轨道和 In 的 p 轨道的主要参与1−X在X材料。相反，Zn 的 s 轨道主要对未掺杂 ZnSe 的导带有贡献，而铟的 d 轨道在 ZnSe 的导带中起着重要作用1−X在X（X= 0%、12.5%、25%）。此外，该研究还计算了其他光学参数，包括反射率、电子能量损失谱、消光系数、折射率和吸收系数，作为光子能量的函数。一个值得注意的观察结果是零频率介电常数的显着上升，ε1(0)，从纯 ZnSe 中的 5.0 增加到掺铟 ZnSe 中的 40.0 和 50.0，突出了电​​子性能的显着变化。此外，光学分析表明吸收系数光谱有所扩展，从原始 ZnSe 中的 2.0 eV 光子能量延伸到掺铟变体中的 0 eV，这表明该材料吸收更宽光谱的光的能力有所扩大。光子能量。这种扩展意味着光吸收潜力的提高，这对于发光模块和太阳能转换器的制造特别有利。这些见解强调了铟的掺入对 ZnSe 的能带结构和光学响应产生的巨大影响，为光电器件的进步提供了关键方向。