Tunable Semiconductors: Control over Carrier States and Excitations in Layered Hybrid Organic-Inorganic Perovskites.

Journal Article (Journal Article)

For a class of 2D hybrid organic-inorganic perovskite semiconductors based on π-conjugated organic cations, we predict quantitatively how varying the organic and inorganic component allows control over the nature, energy, and localization of carrier states in a quantum-well-like fashion. Our first-principles predictions, based on large-scale hybrid density-functional theory with spin-orbit coupling, show that the interface between the organic and inorganic parts within a single hybrid can be modulated systematically, enabling us to select between different type-I and type-II energy level alignments. Energy levels, recombination properties, and transport behavior of electrons and holes thus become tunable by choosing specific organic functionalizations and juxtaposing them with suitable inorganic components.

Full Text

Duke Authors

Cited Authors

  • Liu, C; Huhn, W; Du, K-Z; Vazquez-Mayagoitia, A; Dirkes, D; You, W; Kanai, Y; Mitzi, DB; Blum, V

Published Date

  • October 2018

Published In

Volume / Issue

  • 121 / 14

Start / End Page

  • 146401 -

PubMed ID

  • 30339426

Pubmed Central ID

  • 30339426

Electronic International Standard Serial Number (EISSN)

  • 1079-7114

International Standard Serial Number (ISSN)

  • 0031-9007

Digital Object Identifier (DOI)

  • 10.1103/physrevlett.121.146401


  • eng