Unusual pressure-induced electronic structure evolution in organometal halide perovskite predicted from first-principles

Wang, Fei; Tan, Mengping; Li, Chong; Niu, Chunyao; Zhao, Xin

doi:10.1016/j.orgel.2019.01.003

Title: Unusual pressure-induced electronic structure evolution in organometal halide perovskite predicted from first-principles

Journal Article · Sun Jan 06 00:00:00 EST 2019 · Organic Electronics

DOI:https://doi.org/10.1016/j.orgel.2019.01.003· OSTI ID:1492304

^[1]; Tan, Mengping ^[1]; Li, Chong ^[1]; Niu, Chunyao ^[1]; Zhao, Xin ^[2]

Zhengzhou Univ. (China)
Ames Lab., Ames, IA (United States)

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 MAPbI₃ phase under pressures. It is found that the band gap of the compressed cubic MAPbI₃ 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 ~20 GPa. As the pressure further increases, the band gap closes at ~80 GPa. Detailed structural and electronic characteristic analyses indicate that the band gap of the cubic MAPbI₃ structure is determined by two competing effects: the lattice contraction decreases its band gap while the PbI₆ octahedral tilting increases it. Given that, pressure can be a powerful tool to help understanding the optoelectronic properties of perovskite materials.

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Research Organization:: Ames Lab., Ames, IA (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: 11504332; 1521317008; AC02-07CH11358

OSTI ID:: 1492304

Alternate ID(s):: OSTI ID: 1547881

Report Number(s):: IS-J-9845

Journal Information:: Organic Electronics, Vol. 67, Issue C; ISSN 1566-1199

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 14 works

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