Electronic Structure and Optical Properties of α-CH3NH3PbBr3 Perovskite Single Crystal

被引：129

作者：

Park, Ji-Sang ^{[1
]}

Choi, Sukgeun ^{[1
]}

Yan, Yong ^{[1
]}

Yang, Ye ^{[1
]}

Luther, Joseph M. ^{[1
]}

Wei, Su-Huai ^{[1
]}

Parilla, Philip ^{[1
]}

Zhu, Kai ^{[1
]}

机构：

[1] Natl Renewable Energy Lab, Golden, CO 80401 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY LETTERS | 2015年 / 6卷 / 21期

关键词：

SOLAR-CELLS; THIN-FILMS; EFFICIENT; ENERGY;

D O I：

10.1021/acs.jpclett.5b01699

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The electronic structure and related optical properties of an emerging thin-film photovoltaic material CH3NH3PbBr3 are studied. A block-shaped alpha-phase CH3NH3PbBr3 single crystal with the natural < 100 > surface is synthesized solvothermally. The room-temperature dielectric function epsilon = epsilon(1) + i epsilon(2) spectrum of CH3NH3PbBr3 is determined by spectroscopic ellipsometry from 0.73 to 6.45 eV. Data are modeled with a series of Tauc-Lorentz oscillators, which show the absorption edge with a strong excitonic transition at similar to 2.3 eV and several above-bandgap optical structures associated with the electronic interband transitions. The energy band structure and epsilon data of CH3NH3PbBr3 for the CH3NH3+ molecules oriented in the < 111 > and < 100 > directions are obtained from first-principles calculations. The overall shape of epsilon data shows a qualitatively good agreement with experimental results. Electronic origins of major optical structures are discussed.

引用

页码：4304 / 4308

页数：5

共 34 条

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