Bandgap Engineering through Halide Double-Perovskite Alloys: A High-Throughput First-Principles Study,Physica Status Solidi-Rapid Research Letters

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Bandgap Engineering through Halide Double-Perovskite Alloys: A High-Throughput First-Principles Study
Physica Status Solidi-Rapid Research Letters ( IF 2.5 ) Pub Date : 2021-07-29 , DOI: 10.1002/pssr.202100343
Tao Zhang ₁ , Yu-Ning Wu ₁ , Shiyou Chen ₂

Affiliation

Halide double perovskites are a new category of semiconductors that have shown promising optoelectronic properties. Their performance can be further improved by band engineering through alloying. Herein, based on the previous high-throughput first-principles study that predicts 118 thermodynamically stable halide double perovskites, 273 halide double-perovskite pairs with lattice mismatch less than 1% and bandgap difference larger than 0.5 eV are filtered. Low lattice mismatch favors high miscibility and coherent interfaces if made into heterostructures, and large-bandgap difference means wide tuning range. Further study on bandgap alignments shows that almost all halide double-perovskite pairs show type-I alignment, which favors high photoluminescence quantum yield (PLQY) if made into heterostructures. The study not only provides a list of candidate halide double-perovskite alloys for wide-range bandgap engineering and heterostructures with coherent interfaces, but also gives insights into developing new optoelectronic materials based on halide double perovskites and their alloys.

中文翻译：

通过卤化物双钙钛矿合金进行带隙工程：高通量第一性原理研究

卤化物双钙钛矿是一种新型半导体，具有良好的光电特性。它们的性能可以通过合金化带工程进一步提高。在此，基于之前预测 118 个热力学稳定卤化物双钙钛矿的高通量第一性原理研究，筛选出 273 个晶格失配小于 1% 且带隙差大于 0.5 eV 的卤化物双钙钛矿对。如果制成异质结构，低晶格失配有利于高混溶性和相干界面，大带隙差异意味着宽调谐范围。对带隙排列的进一步研究表明，几乎所有卤化物双钙钛矿对都显示 I 型排列，如果制成异质结构，则有利于高光致发光量子产率 (PLQY)。

更新日期：2021-07-29

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