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Solar cells based on 2D Janus group-III chalcogenide van der Waals heterostructures
M Bikerouin1, O Chdil1, M Balli1
1AMEEC team, LERMA, College of Engineering and Architecture, International University of Rabat, parc Technopolis, Rocade de Rabat-Salé, 11100, Morocco. mouad.bikerouin@uir.ac.ma.
Nanoscale
|March 31, 2023
Summary
Janus group-III chalcogenide monolayers show promise for next-generation solar cells. These stable two-dimensional (2D) materials exhibit excellent electronic and optical properties, leading to high predicted power conversion efficiencies in van der Waals heterostructures.
Area of Science:
- Materials Science
- Condensed Matter Physics
- Renewable Energy
Background:
- Janus monolayers, with broken vertical structural symmetry, enable high-performance atomically-thin vertical p-n heterojunction solar cells.
- Two-dimensional (2D) materials offer unique properties for advanced electronic and photovoltaic applications.
Purpose of the Study:
- To investigate the stability and photovoltaic potential of various Janus group-III chalcogenide monolayers.
- To identify promising two-dimensional (2D) van der Waals (vdW) heterostructures for solar cell applications.
Main Methods:
- First-principles computations were used to analyze the stability and electronic properties of 21 Janus group-III chalcogenide monolayers.
- Band alignments were calculated using the HSE + SOC approach to identify type-II vdW heterostructures.
- Stability was assessed through energetic, thermodynamic, mechanical, dynamic, and thermal analyses.
Main Results:
- All 21 investigated Janus monolayers demonstrated excellent stability, confirming their feasibility for growth under ambient conditions.
- Optimal band gaps, high charge carrier mobilities, and strong light absorption were identified in these 2D Janus monolayers.
- 46 type-II vdW heterostructures with <5% lattice mismatch were discovered, with 7 predicted to exceed 20% power conversion efficiency (PCE).
- The Ga2STe-GaInS2 vdW heterostructure showed the highest predicted PCE of 23.69%.
Conclusions:
- Stable 2D Janus group-III chalcogenide monolayers and vdW heterostructures are promising for next-generation optoelectronic and photovoltaic devices.
- The identified heterostructures, particularly Ga2STe-GaInS2, warrant further experimental and theoretical investigation for advanced solar cell development.
