Ming Sheng, Suqin Wang, Hui Zhu, Zhuang Liu, Guangtao Zhou
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Computational applications for the discovery of novel antiperovskites and chalcogenide perovskites: a review.
Novel perovskites pertain to newly discovered or less studied variants of the conventional perovskite structure, characterized by distinctive properties and potential for diverse applications such as ferroelectric, optoelectronic, and thermoelectric uses. In recent years, advancements in computational methods have markedly expedited the discovery and design of innovative perovskite materials, leading to numerous pertinent reports. However, there are few reviews that thoroughly elaborate the role of computational methods in studying novel perovskites, particularly for state-of-the-art perovskite categories. This review delves into the computational discovery of novel perovskite materials, with a particular focus on antiperovskites and chalcogenide perovskites. We begin with a discussion on the computational methods applied to evaluate the stability and electronic structure of materials. Next, we highlight how these methods expedite the discovery process, demonstrating how rational simulations contribute to researching novel perovskites with improved performance. Finally, we thoroughly discuss the remaining challenges and future outlooks in this research domain to encourage further investigation. We believe that this review will be highly beneficial both for newcomers to the field and for experienced researchers in computational science who are shifting their focus to novel perovskites.
期刊介绍:
Frontiers in Chemistry is a high visiblity and quality journal, publishing rigorously peer-reviewed research across the chemical sciences. Field Chief Editor Steve Suib at the University of Connecticut is supported by an outstanding Editorial Board of international researchers. This multidisciplinary open-access journal is at the forefront of disseminating and communicating scientific knowledge and impactful discoveries to academics, industry leaders and the public worldwide.
Chemistry is a branch of science that is linked to all other main fields of research. The omnipresence of Chemistry is apparent in our everyday lives from the electronic devices that we all use to communicate, to foods we eat, to our health and well-being, to the different forms of energy that we use. While there are many subtopics and specialties of Chemistry, the fundamental link in all these areas is how atoms, ions, and molecules come together and come apart in what some have come to call the “dance of life”.
All specialty sections of Frontiers in Chemistry are open-access with the goal of publishing outstanding research publications, review articles, commentaries, and ideas about various aspects of Chemistry. The past forms of publication often have specific subdisciplines, most commonly of analytical, inorganic, organic and physical chemistries, but these days those lines and boxes are quite blurry and the silos of those disciplines appear to be eroding. Chemistry is important to both fundamental and applied areas of research and manufacturing, and indeed the outlines of academic versus industrial research are also often artificial. Collaborative research across all specialty areas of Chemistry is highly encouraged and supported as we move forward. These are exciting times and the field of Chemistry is an important and significant contributor to our collective knowledge.