Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 24, Issue 6, Pages 3770-3779Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/d1cp05369h
Keywords
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Funding
- National Natural Science Foundation of China [12074274, 12004269]
- NSAF Joint Fund [U1830101]
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In this study, newly modeled ScXY monolayers were thoroughly investigated using first-principles calculations. The results show that these monolayers exhibit mechanical, dynamic, and thermal stability. The ScSeCl and ScSeBr monolayers are particularly promising as photocatalysts and photoelectronic materials due to their favorable band structures and carrier mobilities.
Recently, metal oxyhalides have been broadly studied due to their hierarchical structures and promising functionalities. Herein, a thorough study of newly modeled monolayers ScXY (X = S and Se; Y = Cl and Br), a class of derivates of ScOBr monolayers, was conducted using first-principles calculations. We theoretically confirm that these ScXY monolayers are mechanically, dynamically, and thermally stable. Young's modulus and Poisson's ratio calculated for all these ScXY monolayers obviously exhibit anisotropic properties. All these monolayers are indirect-gap semiconductors with bandgaps in the range of 2.35-3.18 eV, and their conduction band minimum (CBM) and valence band maximum (VBM) can straddle the reduction and oxidation potential of water very well, respectively. Particularly, ScSeCl and ScSeBr monolayers have the most propitious bandgaps and band alignments to be used as promising photocatalysts, and the predicted carrier mobility is much larger than that of many other two-dimensional materials. Moreover, the predicted anisotropic carrier mobilities and indirect bandgaps will diminish the recombination and facilitate the migration of photo-generated electron and hole pairs. Moreover, biaxial strain (-5% to 5%) effects on the band alignments and bandgaps are discussed. Our findings highlight that ScSeCl and ScSeBr monolayers are envisioned to act as promising photocatalytic and photoelectronic materials with anisotropic ultrahigh carrier mobilities.
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