Aparicio-Huacarpuma Bill D, Marinho Enésio, Giozza William F, Silva Alysson M A, Kenfack-Sadem C, Dias Alexandre C, Ribeiro Luiz A
Institute of Physics, University of Brasília, 70910-900, Brasília, DF, Brazil.
Computational Materials Laboratory, LCCMat, Institute of Physics, University of Brasília, 70910-900, Brasília, DF, Brazil.
Nanoscale. 2025 Jul 3;17(26):16003-16011. doi: 10.1039/d5nr01745a.
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.
