Tunable Semiconductors: Control over Carrier States and Excitations in Layered Hybrid Organic-Inorganic Perovskites
Tunable Semiconductors: Control over Carrier States and Excitations in Layered Hybrid Organic-Inorganic Perovskites
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DOI：
10.1103/physrevlett.121.146401
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发表时间：
2018-10-04
影响因子：
8.6
通讯作者：
Blum, Volker
中科院分区：
文献类型：
--
作者：
Liu, Chi;Huhn, William;Blum, Volker
对于一类基于π-共轭有机阳离子的2D混合有机-无机钙钛矿半导体，我们定量预测了有机和无机组分的变化如何允许以量子阱方式控制载流子态的性质、能量和局部化。我们的第一性原理预测，基于大规模混合密度泛函理论与自旋轨道耦合，表明在一个单一的混合体中的有机和无机部分之间的接口可以系统地调制，使我们能够选择不同的I型和II型能级排列。因此，通过选择特定的有机官能化并将它们与合适的无机组分并置，电子和空穴的能级、复合性质和传输行为变得可调。
For a class of 2D hybrid organic-inorganic perovskite semiconductors based on pi-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.