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首页> 外文期刊>ACS applied materials & interfaces >Chemical Trends in the Thermodynamic Stability and Band Gaps of 980 Halide Double Perovskites: A High-Throughput First-Principles Study
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Chemical Trends in the Thermodynamic Stability and Band Gaps of 980 Halide Double Perovskites: A High-Throughput First-Principles Study

机译：980卤化物双钙岩的热力学稳定性和带空隙的化学趋势：高通量的第一原理研究

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摘要

The chemical trends in the thermodynamic stability and band gaps of 980 A(2)B(+)B(3+)X(6) halide double perovskites are revealed based on high-throughput first-principles calculations. To accurately predict the stability with respect to phase decomposition, all known metal halides in the Materials Project database are considered as the competing compounds. The energies above the convex hull show that only 112 of 980 double perovskites are stable and 27 double perovskites that had been predicted to be stable in the literature are actually unstable after considering more competing compounds. The stability of these double perovskites is determined mainly by A, X, and B+ elements and increases gradually as A becomes heavier (from Li to Cs) and X becomes lighter (from I to F). The band gaps are determined mainly by X, B+, and B3+ elements, decreasing monotonically as X becomes heavier while changing nonmonotonically as B+ and B3+ change. These chemical trends provide clear instructions for the design of double perovskites with good stability and suitable band gaps for various applications, i.e., through choosing heavier A cations (e.g., large organic cations), stable double perovskites can be designed with band gaps tunable in a wide range of 0-7 eV (infrared to ultraviolet); however, through choosing light X anions, stable double perovskites can be designed with only wide band gaps.
机译：基于高通量第一原理计算，揭示了980a（2）B（+）B（+）B（3）×（6）卤化物双钙酸盐的热力学稳定性和带间隙的化学趋势。为了准确地预测相对于相分解的稳定性，材料项目数据库中的所有已知金属卤化物被认为是竞争的化合物。凸船体上方的能量表明，只有112个中只有980个双钙酸盐是稳定的，并且在考虑更多竞争的化合物后，预计在文献中预计将稳定的27个双重钙酯在实际上是不稳定的。这些双钙酸盐的稳定性主要由A，x和B +元素确定，随着A更重的（从Li到CS）而X变得更轻（从I到F）逐渐增加。带间隙主要由X，B +和B3 +元素确定，随着x的单调而减小，同时在非语文上变更时变得更重，因为B +和B3 +变化。这些化学趋势为各种应用具有良好的稳定性和合适的带空隙，提供了明确的指示，可用于各种应用，即通过选择较重的阳离子（例如，大量有机阳离子），稳定的双钙质可以设计有频带间隙可调范围为0-7 eV（红外线至紫外线）;然而，通过选择光x阴离子，稳定的双佩洛斯基特可以设计只有宽带间隙。

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