We present a new solid-state material phase which is a disordered solid solution but offers many ordered line-compound features. The emergent physical phenomena are rooted in the perfect short-range order which conserves the local octet rule. We model the dual-sublattice-mixed semiconductor alloy \({\mathrm{(ZnSnN}}_{\mathrm{2}}{\mathrm{)}}_{1 - x}{\mathrm{(ZnO)}}_{2x}\) using first-principles calculations, Monte-Carlo simulations with a model Hamiltonian, and an extension of the regular solution model by incorporating short-range order. We demonstrate that this unique solid solution, occurring at a “magic” composition, can provide an electronically pristine character without disorder-induced charge localization and, therefore, a superior carrier transport similar to ordered phases. Interestingly, this phase shows singularities that are absent in the conventional solid-solution models, such as the regular solution and band-gap bowing model. Thermodynamically, this alloy phase has a sharply reduced enthalpy at its composition (like a line compound), but it still requires the entropy from long-range disorder to be stabilized at experimentally accessible temperatures.

我们提出了一种新的固态材料相，它是一种无序的固溶体，但具有许多有序的线化合物特征。出现的物理现象扎根于完美的短程顺序，从而保留了本地八位位组规则。我们对双亚晶格混合半导体合金\（{\ mathrm {（ZnSnN}} _ {\ mathrm {2}} {\ mathrm {）}} _ {1-x} {\ mathrm {（ZnO）}}进行建模_ {2x} \）使用第一性原理计算，带有模型哈密顿量的蒙特卡洛模拟，以及通过合并短程有序对正则解模型的扩展。我们证明，这种独特的固溶体出现在“神奇”的成分上，可以提供电子原始特性，而不会引起无序诱导的电荷定位，因此，类似于有序相的优良载流子传输。有趣的是，该阶段显示出常规固溶模型（例如常规溶液和带隙弯曲模型）中不存在的奇异点。在热力学上，该合金相的组成（像线化合物）具有急剧降低的焓，但仍需要将来自远程无序的熵稳定在实验可及的温度下。