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

被引：124

作者：

Liu, Chi ^{[1
]}

Huhn, William ^{[2
]}

Du, Ke-Zhao ^{[2
]}

Vazquez-Mayagotia, Alvaro ^{[3
]}

Dirkes, David ^{[4
]}

You, Wei ^{[4
]}

Kanai, Yosuke ^{[4
]}

Mitzi, David B. ^{[1
,2
]}

Blum, Volker ^{[1
,2
]}

机构：

[1] Duke Univ, Dept Chem, Durham, NC 27708 USA

[2] Duke Univ, Dept Mech Engn & Mat Sci, Durham, NC 27708 USA

[3] Argonne Leadership Comp Facil, 9700 South Cass Ave, Lemont, IL 60439 USA

[4] Univ N Carolina, Dept Chem, Chapel Hill, NC 27599 USA

来源：

PHYSICAL REVIEW LETTERS | 2018年 / 121卷 / 14期

关键词：

OPTICAL-PROPERTIES; LEAD IODIDE; CRYSTAL-STRUCTURES; THIN-FILMS; EFFICIENT; CATION; METHYLAMMONIUM; FUNCTIONALS; EXCITONS; ENERGY;

D O I：

10.1103/PhysRevLett.121.146401

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

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.

引用

页数：6

共 79 条

[21] Hybrid perovskites for photovoltaics: Insights from first principles [J].