New Publication by our colleague Masoud Shahrokhi!

First-principles discovery of stable, anisotropic, semiconducting Sb₂X₂O (X = S, Se) and Janus Sb₂SSeO nanosheets for optoelectronics and photocatalysis

Link here: https://doi.org/10.1016/j.mtener.2025.102172

Abstract:

In this work, we conduct a comprehensive first-principles investigation into the design and discovery of novel antimony oxychalcogenide monolayers Sb₂X₂O (X = S, Se) and Janus Sb₂SSeO, examining their structural stability, elastic, electronic, optoelectronic, and photocatalytic properties. Our analysis confirms their thermodynamic and dynamical stability and reveals low cleavage energies, indicating strong feasibility for mechanical exfoliation. The excellent agreement between our HSE06-predicted bandgap of bulk Sb₂S₂O and experimental measurements further validates the employed computational framework. Electronic structure calculations including spin–orbit coupling show that the Sb₂S₂O monolayer is a direct-gap semiconductor (∼2.80 eV), while Sb₂Se₂O and Sb₂SSeO exhibit indirect band gaps of 2.24 and 2.44 eV, accompanied by pronounced anisotropy in effective masses and carrier mobilities. We also find that their optoelectronic responses can be efficiently tuned via biaxial strain, providing a viable route for device-specific property engineering. Favorable band alignments, strong optical absorption, efficient carrier transport, and relatively high dielectric constants collectively support their candidacy for overall water splitting under neutral conditions. These results establish a solid theoretical foundation for the rational design of Sb-based 2D nanostructures and highlight their potential in next-generation direction-dependent optoelectronic and sustainable energy-conversion applications.