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arXiv · 1803.07230

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·Volker Blum
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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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Chi Liu, William Huhn, Ke-Zhao Du, Alvaro Vazquez-Mayagoitia, David Dirkes, Wei You, Yosuke Kanai, David B. Mitzi, Volker Blum. 2018-09-26. Tunable Semiconductors: Control over Carrier States and Excitations in Layered Hybrid Organic-Inorganic Perovskites. https://doi.org/10.1103/physrevlett.121.146401

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