Jump to main content
Jump to site search
SCHEDULED MAINTENANCE Close the message box

Maintenance work is planned for Monday 16 August 2021 from 07:00 to 23:59 (BST).

Website performance may be temporarily affected and you may not be able to access some PDFs or images. If this does happen, refreshing your web browser should resolve the issue. We apologise for any inconvenience this might cause and thank you for your patience.


Issue 21, 2020

Tunable relativistic quasiparticle electronic and excitonic behavior of the FAPb(I1−xBrx)3 alloy

Author affiliations

Abstract

We study the structural, electronic, and excitonic properties of mixed FAPb(I1−xBrx)3 0 ≤ x ≤ 1 alloys by first-principles density functional theory as well as quasiparticle GW and Bethe Salpeter equation (BSE) approaches with the inclusion of relativistic effects through spin orbit coupling. Our results show that the system volume decreases with increasing Br content. The quasiparticle band gaps vary from 1.47 eV for pure α-FAPbI3 to 2.20 eV for Br-rich α-FAPbBr3 and show stronger correlation with the structural changes. The optical property analysis reveals that the overall excitonic peaks are blue shifted with the Br fraction. Our results further reveal strong Br concentration dependence of the variation in the exciton binding energy (from 74 to 112 meV) and the carrier effective masses as well as the high frequency dielectric constants. These findings provide a way to tune the carrier transport properties of the material by doping, which could be utilized to improve the short circuit currents and power conversion efficiencies in multijunction solar cell devices.

Graphical abstract: Tunable relativistic quasiparticle electronic and excitonic behavior of the FAPb(I1−xBrx)3 alloy

Article information


Submitted
29 Jan 2020
Accepted
27 Apr 2020
First published
01 May 2020

This article is Open Access

Phys. Chem. Chem. Phys., 2020,22, 11943-11955
Article type
Paper

Tunable relativistic quasiparticle electronic and excitonic behavior of the FAPb(I1−xBrx)3 alloy

Z. Muhammad, P. Liu, R. Ahmad, S. Jalali Asadabadi, C. Franchini and I. Ahmad, Phys. Chem. Chem. Phys., 2020, 22, 11943 DOI: 10.1039/D0CP00496K

This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence. You can use material from this article in other publications, without requesting further permission from the RSC, provided that the correct acknowledgement is given and it is not used for commercial purposes.

To request permission to reproduce material from this article in a commercial publication, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party commercial publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.


Social activity

Search articles by author

Spotlight

Advertisements