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Design of Multifunctional Optoelectronic Devices in a Si2PAs/ZrSSe Heterostructure via Multiphysics Coupling Induced
Jiahua Xu1, Meng Ge2, Leimeng Lv1
1School of Physics and Optoelectronic Engineering, Yangtze University, Jingzhou 434023, China.
The Journal of Physical Chemistry Letters
|May 19, 2026
Summary
Dipole engineering in Si2PAs/ZrSSe heterostructures enables precise control over charge transfer for efficient photocatalytic water splitting and enhanced optoelectronic devices. This method offers a new design paradigm for advanced materials.
Area of Science:
- Materials Science
- Condensed Matter Physics
- Physical Chemistry
Background:
- Heterostructure interfaces are crucial for manipulating photoexcited carriers.
- Dipole engineering offers a strategy to control interfacial properties.
- Understanding charge-transfer dynamics is key for optoelectronic applications.
Purpose of the Study:
- To demonstrate how dipole engineering can control band ordering and charge-transfer pathways.
- To investigate the potential for Z-scheme water splitting using engineered dipoles.
- To explore applications in high-performance optoelectronics and photodetectors.
Main Methods:
- First-principles calculations were performed on a dual-Janus monolayer Si2PAs/ZrSSe heterostructure.
- Interfacial dipole alignment was engineered to control band ordering.
- The synergistic coupling between engineered dipoles and intrinsic polar fields was analyzed.
Main Results:
- Controlled interfacial dipole alignment inverted band ordering, dictating charge-transfer pathways.
- An optimal configuration facilitated direct Z-scheme photocatalytic water splitting across a wide pH spectrum.
- Synergistic coupling enhanced solar-to-hydrogen conversion and photovoltaic efficiencies.
- A polarized photodetector model showed a 300% increase in optical responsivity.
Conclusions:
- Dipole engineering is an intrinsic design paradigm for high-performance optoelectronics.
- This approach offers a powerful alternative to external stimuli for material manipulation.
- The study provides a pathway for designing advanced heterostructures for photocatalysis and optoelectronics.
