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

Liu, Chi; Huhn, William; Du, Ke-Zhao; Vazquez-Mayagoitia, Alvaro; Dirkes, David; You, Wei; Kanai, Yosuke; Mitzi, David B.; Blum, Volker

doi:10.1103/PhysRevLett.121.146401

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

Journal Article · 03 October 2018 · Physical Review Letters

DOI: https://doi.org/10.1103/PhysRevLett.121.146401 · OSTI ID:1488536

Liu, Chi ^[1]; Huhn, William ^[1]; Du, Ke-Zhao ^[1]; Vazquez-Mayagoitia, Alvaro ^[2]; Dirkes, David ^[3]; You, Wei ^[3]; Kanai, Yosuke ^[3]; Mitzi, David B. ^[1]; Blum, Volker ^[1]

Duke Univ., Durham, NC (United States)
Argonne Leadership Computing Facility, Lemont, IL (United States)
Univ. of North Carolina, Chapel Hill, NC (United States)

Here, 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. Lastly, 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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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: National Science Foundation (NSF); USDOE

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1488536

Journal Information:: Physical Review Letters, Journal Name: Physical Review Letters Journal Issue: 14 Vol. 121; ISSN 0031-9007; ISSN PRLTAO

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Journal Article · 2019 · Advanced Materials · OSTI ID:1767510

Wang, Jingying; Zhang, Chuang; Liu, Haoliang; +4 more

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36 MATERIALS SCIENCE
75 CONDENSED MATTER PHYSICS
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Title: Tunable Semiconductors: Control over Carrier States and Excitations in Layered Hybrid Organic-Inorganic Perovskites

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