| Cite this article as: Yang Zhen-Xing,Huang Xin,Wang Yun-Hui. Theoretical study of type-II Ga2Se3/C3N4 heterojunction for excitonic solar cell cells [J]. J. At. Mol. Phys.(原子与分子物理学报), 2026, 43: 056003 (in Chinese) |
| Theoretical study of type-II Ga2Se3/C3N4 heterojunction for excitonic solar cell cells |
| Hits 188 Download times 2 Received:April 14, 2025 Revised:May 13, 2025 |
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| DOI
10.19855/j.1000-0364.2026.056003 |
| Key Words
First-principles Ga2Se3/C3N4 heterojunction Photoelectric-properties Solar cells Photoelectric-conversion-efficiency |
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| Abstract
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| Based on first-principles calculations, the structural stability, photoelectric properties and solar cells application potential of Ga2Se3/C3N4 heterojunction are systematically explored. The results show that the Ga2Se3/C3N4 heterojunction has good thermodynamic stability; The band structure exhibits a staggered band edge arrangement, with a bandgap value of 1.15 eV; At the interface of Ga2Se3/C3N4 heterojunction, an electric field pointing from C3N4 towards Ga2Se3 direction is formed, which synergistically forms a type-II heterojunction with the interlaced band edge, facilitating rapid separation of photo-generated carriers. Moreover, the Ga2Se3/C3N4 heterojunction exhibits strong light capture capability in the visible light range, with a light absorption coefficient on the order of 105 cm-1. Finally, the theoretical calculation shows that the photoelectric-conversion-efficiency of Ga2Se3/C3N4 heterojunction can reach 12.77%, demonstrating good potential for solar cell applications. |
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