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

Chi Liu, William Huhn, Ke-Zhao Du, Alvaro Vazquez-Mayagoitia, David Dirkes, Wei You, Yosuke Kanai, David B. Mitzi, and Volker Blum
Phys. Rev. Lett. 121, 146401 – Published 4 October 2018
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Abstract

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.

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  • Received 19 March 2018
  • Revised 4 August 2018

DOI:https://doi.org/10.1103/PhysRevLett.121.146401

© 2018 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Chi Liu1, William Huhn2, Ke-Zhao Du2, Alvaro Vazquez-Mayagoitia3, David Dirkes4, Wei You4, Yosuke Kanai4, David B. Mitzi2,1, and Volker Blum2,1

  • 1Department of Chemistry, Duke University, Durham, North Carolina 27708, USA
  • 2Department of Mechanical Engineering and Materials Science, Duke University, Durham, North Carolina 27708, USA
  • 3Argonne Leadership Computing Facility, 9700 South Cass Avenue, Lemont, Illinois 60439, USA
  • 4Department of Chemistry, University of North Carolina, Chapel Hill, North Carolina 27599, USA

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Issue

Vol. 121, Iss. 14 — 5 October 2018

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