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Valence and conduction band tuning in halide perovskites for solar cell applications

Type of publication Peer-reviewed
Publikationsform Original article (peer-reviewed)
Author Meloni Simone, Palermo Giulia, Ashari-Astani Negar, Grätzel Michael, Rothlisberger Ursula,
Project Multiscale Simulations for Biological Signaling and Biomimetic Design
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Original article (peer-reviewed)

Journal Journal of Materials Chemistry A
Volume (Issue) 4(41)
Page(s) 15997 - 16002
Title of proceedings Journal of Materials Chemistry A
DOI 10.1039/c6ta04949d

Open Access

Type of Open Access Repository (Green Open Access)


We performed density functional calculations aimed at identifying the atomistic and electronic structure origin of the valence and conduction band, and band gap tunability of halide perovskites ABX 3 upon variations of the monovalent and bivalent cations A and B and the halide anion X.