Publication Date

1-6-2019

Department

Ames Laboratory; Physics and Astronomy

Campus Units

Ames Laboratory, Physics and Astronomy

OSTI ID+

1492304

Report Number

IS-J 9845

DOI

10.1016/j.orgel.2019.01.003

Journal Title

Organic Electronics

Volume Number

67

First Page

89

Last Page

94

Abstract

Pressure has been demonstrated to be an effective parameter to alter the atomic and electronic structures of materials. By using the first-principles calculations based on density functional theory (DFT), we systematically investigated the changes in the atomic and electronic structures of the cubic MAPbI(3) phase under pressures. It is found that the band gap of the compressed cubic MAPbI(3) structure exhibits a remarkable redshift to 1.114/1.380 eV in DFT/HSE-SOC calculation under a mild pressure of 2.772 GPa, and subsequently shows a widening at higher pressures until similar to 20 GPa. As the pressure further increases, the band gap closes at similar to 80 GPa. Detailed structural and electronic characteristic analyses indicate that the band gap of the cubic MAPbI(3) structure is determined by two competing effects: the lattice contraction decreases its band gap while the PbI6 octahedral filling increases it. Given that, pressure can be a powerful tool to help understanding the optoelectronic properties of perovskite materials.

DOE Contract Number(s)

11504332; 1521317008; AC02-07CH11358

Language

en

Department of Energy Subject Categories

36 MATERIALS SCIENCE

Publisher

Iowa State University Digital Repository, Ames IA (United States)

Available for download on Monday, January 06, 2020

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