With the optimization of the back contact, improvement of carrier lifetime, and the use of $\mathrm{Se}$-alloyed $\mathrm{Cd}\mathrm{Te}$ as the absorber, the power conversion efficiency (PCE) of $\mathrm{Cd}\mathrm{Te}$ solar cells has now risen beyond 22%. However, further improvement of the PCE of $\mathrm{Cd}\mathrm{Te}$-based solar cells by optimization of the window layer has not been fully discussed. In this work, we propose that ${\mathrm{Zn}}_x{\mathrm{Cd}}_{1-x}{\mathrm{S}}_y{\mathrm{Se}}_{1-y}$ alloys can be tuned as promising window layers of both $\mathrm{Cd}\mathrm{Te}$ and ${\mathrm{Cd}\mathrm{Se}}_x{\mathrm{Te}}_{1\text{−}x}$ solar cells when band alignment and lattice match are taken into account. Using first-principles calculations and the special quasirandom structure approach, we investigate the compositional dependence of formation energies, lattice parameters, band-gap energies, and band alignments of ${\mathrm{Zn}}_x{\mathrm{Cd}}_{1-x}{\mathrm{S}}_y{\mathrm{Se}}_{1-y}$ alloys. We find that the interaction parameters and thus the miscibility temperatures of ${\mathrm{Zn}}_x{\mathrm{Cd}}_{1-x}{\mathrm{S}}_y{\mathrm{Se}}_{1-y}$ alloys are directly proportional to the lattice mismatch between the mixing elements, and are larger for mixed-cation alloys than for mixed-anion alloys. The lattice parameter of ${\mathrm{Zn}}_x{\mathrm{Cd}}_{1-x}{\mathrm{S}}_y{\mathrm{Se}}_{1-y}$ exhibits a linear dependence to its composition. The bowing of band-gap energies of ${\mathrm{Zn}}_x{\mathrm{Cd}}_{1-x}{\mathrm{S}}_y{\mathrm{Se}}_{1-y}$ alloys is quite large, due to the symmetry-reduction-induced intraband coupling in quaternary alloys. Finally, we illustrate the optimal composition range of ${\mathrm{Zn}}_x{\mathrm{Cd}}_{1-x}{\mathrm{S}}_y{\mathrm{Se}}_{1-y}$ alloys as the window layer for both $\mathrm{Cd}\mathrm{Te}$ solar cells and ${\mathrm{Cd}\mathrm{Se}}_x{\mathrm{Te}}_{1\text{−}x}$ solar cells. Our work provides a guideline for further improving the performance of $\mathrm{Cd}\mathrm{Te}$ and ${\mathrm{Cd}\mathrm{Se}}_x{\mathrm{Te}}_{1\text{−}x}$ solar cells by adopting ${\mathrm{Zn}}_x{\mathrm{Cd}}_{1-x}{\mathrm{S}}_y{\mathrm{Se}}_{1-y}$ alloys as promising window layers.

中文翻译：

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ZnxCd1-xSySe1-y四元合金作为CdTe太阳能电池窗口层的能带工程

通过优化背接触，改善载流子寿命以及使用 $硒$合金的 $\mathrm{光盘}特$ 作为吸收器，功率转换效率（PCE）为 $\mathrm{光盘}特$太阳能电池现在已增长超过22％。但是，PCE的进一步改进$\mathrm{光盘}特$通过优化窗口层的基于太阳能的电池尚未得到充分讨论。在这项工作中，我们建议${锌}_X{\mathrm{光盘}}_{\mathrm{1个}-X}{\mathrm{小号}}_{ÿ}{硒}_{\mathrm{1个}-ÿ}$ 合金可以调整为两者的有希望的窗口层 $\mathrm{光盘}特$ 和 ${\mathrm{光盘}硒}_X{特}_{\mathrm{1个}\text{-}X}$考虑了能带排列和晶格匹配时的太阳能电池。使用第一性原理计算和特殊的拟随机结构方法，我们研究了地层能，晶格参数，带隙能和能级的能级排列的组成依赖性。${锌}_X{\mathrm{光盘}}_{\mathrm{1个}-X}{\mathrm{小号}}_{ÿ}{硒}_{\mathrm{1个}-ÿ}$合金。我们发现相互作用参数以及因此的混溶温度${锌}_X{\mathrm{光盘}}_{\mathrm{1个}-X}{\mathrm{小号}}_{ÿ}{硒}_{\mathrm{1个}-ÿ}$合金与混合元素之间的晶格失配成正比，混合阳离子合金比混合阴离子合金更大。的晶格参数${锌}_X{\mathrm{光盘}}_{\mathrm{1个}-X}{\mathrm{小号}}_{ÿ}{硒}_{\mathrm{1个}-ÿ}$对它的成分表现出线性依赖性。带隙能的弯曲${锌}_X{\mathrm{光盘}}_{\mathrm{1个}-X}{\mathrm{小号}}_{ÿ}{硒}_{\mathrm{1个}-ÿ}$由于四元合金中对称还原引起的带内耦合，所以合金相当大。最后，我们说明了最佳的成分范围${锌}_X{\mathrm{光盘}}_{\mathrm{1个}-X}{\mathrm{小号}}_{ÿ}{硒}_{\mathrm{1个}-ÿ}$ 合金作为两者的窗口层 $\mathrm{光盘}特$ 太阳能电池和 ${\mathrm{光盘}硒}_X{特}_{\mathrm{1个}\text{-}X}$太阳能电池。我们的工作为进一步改善广告的效果提供了指导$\mathrm{光盘}特$ 和 ${\mathrm{光盘}硒}_X{特}_{\mathrm{1个}\text{-}X}$ 通过采用太阳能电池 ${锌}_X{\mathrm{光盘}}_{\mathrm{1个}-X}{\mathrm{小号}}_{ÿ}{硒}_{\mathrm{1个}-ÿ}$ 合金作为有希望的窗口层。