Issue 26, 2025

2D Janus SnSeS monolayers for solar energy conversion: insights from DFT and excitonic analysis

Abstract

The growing global demand for sustainable energy solutions has driven intensive research into novel materials for solar energy conversion. In this study, we employ first-principles calculations based on density functional theory to investigate the structural, thermodynamic, electronic, optical, and excitonic properties of a two-dimensional (2D) SnSeS monolayer. Results reveal that 2D SnSeS is an indirect semiconductor, exhibiting a band gap of 0.94 eV at the PBE level and 1.63 eV at the HSE06 level. We employed a tight-binding model combined with the Bethe–Salpeter equation (TB+BSE) approach to explore the optical and excitonic behavior further, analyzing the response at independent-particle approximation and BSE levels. Excitonic effects resulting from quantum confinement yield a binding energy of 338 meV, characteristic of two-dimensional systems. Additionally, the power conversion efficiency of the SnSeS monolayer was assessed using the Shockley–Queisser limit and the spectroscopy-limited maximum efficiency framework. The estimated efficiency ranges from 20.20% to 29.27%, underscoring the potential of this material for next-generation photovoltaic applications.

Graphical abstract: 2D Janus SnSeS monolayers for solar energy conversion: insights from DFT and excitonic analysis

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
28 Apr 2025
Accepted
06 Jun 2025
First published
09 Jun 2025

Nanoscale, 2025,17, 16003-16011

2D Janus SnSeS monolayers for solar energy conversion: insights from DFT and excitonic analysis

B. D. Aparicio-Huacarpuma, E. Marinho, W. F. Giozza, A. M. A. Silva, C. Kenfack-Sadem, A. C. Dias and L. A. Ribeiro, Nanoscale, 2025, 17, 16003 DOI: 10.1039/D5NR01745A

To request permission to reproduce material from this article, 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 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

Spotlight

Advertisements