论文标题
无金属钙钛矿MDABCO-NH4I3的分子工程朝着增强的铁电偏振
Molecular engineering of metal-free perovskite MDABCO-NH4I3 towards enhanced ferroelectric polarization
论文作者
论文摘要
由于机械柔韧性，化学多样性，环境友好性，易于加工和轻度，分子铁电体在过去十年中吸引了越来越多的兴趣。分子铁电的性能与其无机同行的竞争力越来越高。尽管分子阳离子或阴离子具有化学多样性和可调节性，但分子铁电体并不丰富。特别是，仍然缺乏用于新发现或性能优化的物理定向设计原理。在这里，通过第一原理计算，我们首先揭示了极性阳离子在分子钙钛矿铁电性中的分子偶极矩的重要性，然后提出了分子偶极子引导的设计规则对高性能分子分子铁电极。最后，该规则通过第一原理计算验证。我们预计该规则在敦促新的和高性能分子铁电性的领域非常有用。
Molecular ferroelectrics have attracted increasing interests over the past decade due to mechanical flexibility, chemical diversity, environmental friendliness, easy-processing, and lightness. The performance of molecular ferroelectrics is approaching more and more competitive to their inorganic counterparts. Despite the chemical diversity and tunability of the molecular cations or anions, molecular ferroelectrics are not abundant. In particular, physical directed design principles for new discovery or performance optimization are still lacking. Here, through first-principles calculations, we firstly reveal the importance of the molecular dipole moment of the polar cations in a molecular perovskite ferroelectric, and then propose a molecular dipole guided design rule for high-performance molecular ferroelectrics. Finally, the rule is validated by first-principles calculations. We anticipate that the rule is very useful in the field urging for new and high-performance molecular ferroelectrics.
