The electronic structure of organic-inorganic hybrid perovskite solar cell: A first-principles analysis

Yu Yun Pan, Yen Hsun Su, Chuang Han Hsu, Li Wen Huang, Chao Cheng Kaun

Research output: Contribution to journalArticlepeer-review

13 Citations (Scopus)

Abstract

Using first-principles calculations, we investigate the geometric and electronic structures of organic-inorganic hybrid perovskite, MAPbX3 (MA = CH3NH3+, X = Cl, Br, I), the key materials for the highest efficiency solid-state solar cells. The different halide elements in perovskite compound control the electronic characteristics of the materials, such as their orbitals, density of states and spatial distribution of the charges. We identify the orbitals consisting of the conduction and valence bands. Furthermore, we show that MAPbI3 can produce and transfer more electrons than other hybrid perovskite solar cells do.

Original languageEnglish
Pages (from-to)573-578
Number of pages6
JournalComputational Materials Science
Volume117
DOIs
Publication statusPublished - 2016 May 1

All Science Journal Classification (ASJC) codes

  • Computer Science(all)
  • Chemistry(all)
  • Materials Science(all)
  • Mechanics of Materials
  • Physics and Astronomy(all)
  • Computational Mathematics

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