Issue 16, 2024, Issue in Progress

A novel investigation of pressure-induced semiconducting to metallic transition of lead free novel Ba3SbI3 perovskite with exceptional optoelectronic properties

Abstract

The structural, electronic, mechanical, and optical characteristics of barium-based halide perovskite Ba3SbI3 under the influence of pressures ranging from 0 to 10 GPa have been analyzed using first-principles calculations for the first time. The new perovskite Ba3SbI3 material was shown to be a direct band gap semiconductor at 0 GPa, but the band gap diminished when the applied pressure increased from 0 to 10 GPa. So the Ba3SbI3 material undergoes a transition from semiconductor to metallic due to high pressure at 10 GPa. The Ba3SbI3 material also exhibits an increase in optical absorption and conductivity with applied pressure due to the change in band gap, which is more suitable for solar absorbers, surgical instruments, and optoelectronic devices. The charge density maps confirm the presence of both ionic and covalent bonding characteristics. Exploration into the mechanical characteristics indicates that the Ba3SbI3 perovskite is mechanically stable. Additionally, the Ba3SbI3 compound becomes strongly anisotropic at high pressure. The insightful results of our simulations will all be helpful for the experimental structure of a new effective Ba3SbI3-based inorganic perovskite solar cell in the near future.

Graphical abstract: A novel investigation of pressure-induced semiconducting to metallic transition of lead free novel Ba3SbI3 perovskite with exceptional optoelectronic properties

Transparent peer review

To support increased transparency, we offer authors the option to publish the peer review history alongside their article.

View this article’s peer review history

Article information

Article type
Paper
Submitted
15 Jan 2024
Accepted
27 Mar 2024
First published
08 Apr 2024
This article is Open Access
Creative Commons BY license

RSC Adv., 2024,14, 11169-11184

A novel investigation of pressure-induced semiconducting to metallic transition of lead free novel Ba3SbI3 perovskite with exceptional optoelectronic properties

Md. F. Rahman, Md. N. Hasan Toki, A. Irfan, A. R. Chaudhry, R. Rahaman, Md. Rasheduzzaman and Md. Z. Hasan, RSC Adv., 2024, 14, 11169 DOI: 10.1039/D4RA00395K

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements