Band gap evolution in Ruddlesden-Popper phases

Wei Li; Shanyuan Niu; Boyang Zhao; Ralf Haiges; Jayakanth Ravichandran; Anderson Janotti

doi:10.1103/PhysRevMaterials.3.101601

Band gap evolution in Ruddlesden-Popper phases

Materials Science 2019-10-30 v1

Authors: Wei Li , Shanyuan Niu , Boyang Zhao , Ralf Haiges , Jayakanth Ravichandran , Anderson Janotti

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Abstract

We investigate the variation of the band gap across the Ruddlesden-Popper (RP) series (An+1BnX3n+1) in model chalcogenide, oxide, and halide materials to understand the factors influencing band gap evolution. In contrast to the oxides and halides, we find the band gap of the chalcogenides evolve differently with the thickness of the perovskite blocks in these natural superlattices. We show that octahedral rotations (i.e. deviation of the B-X-B bond angles from 180) and quantum confinement effects compete to decide the band gap evolution of RP phases. The insights gained here will allow us to rationally design layered perovskite phases for electronics and optoelectronics.

Cite

@article{arxiv.1905.02598,
  title  = {Band gap evolution in Ruddlesden-Popper phases},
  author = {Wei Li and Shanyuan Niu and Boyang Zhao and Ralf Haiges and Jayakanth Ravichandran and Anderson Janotti},
  journal= {arXiv preprint arXiv:1905.02598},
  year   = {2019}
}

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