Disentangling the Effects of Inter- and Intra-octahedral Distortions on the Electronic Structure in Binary Metal Trioxides

Woosun Jang, Jongmin Yun, Taehun Lee, Yonghyuk Lee, Aloysius Soon

Research output: Contribution to journalArticlepeer-review

12 Citations (Scopus)


Recently, a subclass of binary perovskite-structured metal trioxides, such as WO3 and MoO3, have been propounded for many key optoelectronic applications due to their proper band edge positions and appropriate band gap sizes. Unlike their superclass perovskites, the structure-property relationship for these binary metal trioxides is less apparent, given that they suffer from much larger structural deformities within the octahedra. In this work, by using first-principles density-functional theory calculations and atomistic scale models, we examine the internal and external distortions of WO3 and MoO3 polymorphs. We then compare our results with conventional polyhedral distortion descriptors and finally use a refined data set of different perovskite-structured oxides to establish and demonstrate how these binary metal trioxides operate with a different structure-property relationship from the conventional oxide perovskites.

Original languageEnglish
Pages (from-to)3558-3566
Number of pages9
JournalJournal of Physical Chemistry C
Issue number6
Publication statusPublished - 2018 Feb 15

Bibliographical note

Funding Information:
We gratefully acknowledge support by Samsung Research Funding Center of Samsung Electronics under Project Number SRFC-MA1501-03. Computational resources have been provided by the KISTI supercomputing center (KSC-2017-C3-0008) and the Australian National Computational Infrastructure (NCI).

Publisher Copyright:
© 2018 American Chemical Society.

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films


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