article · The Journal of Physical Chemistry C
This computational investigation evaluates how alloying aluminium antimonide (AlSb) monolayers with phosphorus affects their structural, electronic, and optical behaviours. Using density functional theory, the stability of these double-layer honeycomb structures across various phosphorus concentrations was confirmed through cohesive energies, phonon dispersion, and the Born criterion. The alloyed materials consistently maintain direct bandgaps, which expand overall as the phosphorus proportion rises, reaching a peak in pure aluminium phosphide. Optical calculations indicate that lower phosphorus content enhances absorption within the visible light spectrum, whereas higher concentrations favour the absorption of ultraviolet radiation. Consequently, phosphorus alloying provides an effective means to engineer the bandgap of these two-dimensional materials, offering adaptable performance for next-generation nano-optoelectronic devices.
Two-dimensional materials are central to the development of smaller, more efficient electronics. Demonstrating that phosphorus alloying can reliably modify the bandgap of aluminium antimonide monolayers allows scientists to tailor how these ultra-thin materials capture and process light. This flexibility supports the design of targeted components for future solar cells, sensors, and compact optoelectronic systems.
This work points to prospective applications in photovoltaic devices and nano-optoelectronics, where component designers require customisable light absorption profiles. Because the findings are based entirely on theoretical density functional theory simulations rather than physical prototypes, the technology sits at an early stage of foundational research. Practical deployment will require experimental synthesis, stability testing in ambient conditions, and device-level fabrication before any industrial adoption can occur.
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The experimental knowledge of the AlSb monolayer with a double-layer honeycomb structure is largely based on a recent publication [Le Qin et al., ACS Nano 2021, 15, 8184]. In the present work, we aim to explore the effect of phosphorus alloying on the structural, electronic, and optical properties of the AlSb monolayer (AlSbxP1–x). Phonon dispersion curves and cohesive energies, along with the Born criterion, demonstrate the stability of these structures. Our results show that with increasing P-concentration (from 0.375 to 1.0), the bandgaps increase to 1.25 eV, PBE (1.15 eV, PBE + SOC) for the alloyed AlSb structure with 0.875 P content, and an increase of 0.95 eV (PBE) and 0.56 eV (PBE + SOC) compared to that of the pristine AlSb bandgap. The largest bandgap is calculated to be 1.7 eV, PBE (1.65, PBE + SOC) for the AlP monolayer. Interestingly, for all P-concentrations, the bandgaps are direct, signifying potential applications of the material in photovoltaic applications. For P-contents from P = 0 to 0.375, the bandgap initially slightly decreases. The adsorption spectra are also found to depend on the concentration of P-dopant, where low concentration is found to be better than the high concentration for adsorption in the visible light range, while high concentration is better than low concentration for ultraviolet radiation. The variation of the bandgap with P-dopant concentration suggests the potential of these monolayer alloys for tunable bandgap engineering and application in future nano-optoelectronic devices.
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DOI: 10.1021/acs.jpcc.3c08348
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