二维CrSe2/InN异质结中的Z型电荷转移机制：第一性原理研究
Z-Scheme Charge Transfer Mechanism in Two-Dimensional CrSe2/InN Heterojunction: A First-Principles Study
摘要: 随着全球能源危机与环境污染问题的日益加剧，开发利用太阳能等可再生能源已成为可持续发展的关键路径。光催化技术通过半导体材料将太阳能转化为化学能，在分解水制氢、污染物降解等领域展现出巨大潜力。合理构建具备高效电荷分离和出色氧化还原能力的二维范德华异质结被认为是设计高效光催化剂的有效途径。在本文中，我们设计了一种新颖二维CrSe2/InN异质结构并基于第一性原理计算探讨了其光催化分解水的潜力。结果表明，CrSe2/InN异质结具有II型交错能带对齐特性，并表现出1.21 eV的直接带隙，在内建电场和能带弯曲的作用下，界面间载流子迁移方式遵循直接Z电荷转移机制。光吸收谱表明，CrSe2/InN异质结比InN和CrSe2单层表现出显著增强的可见光响应，太阳能到氢能(STH)转换效率达到13.33%。这些理论预测表明CrSe2/InN异质结在利用太阳能驱动水分解方面具有巨大应用潜力。
Abstract: With the increasing global energy crisis and environmental pollution, the development and utilization of renewable energy sources such as solar energy have become critical pathways for sustainable development. Photocatalytic technology, which converts solar energy into chemical energy using semiconductor materials, has shown great potential in areas such as water splitting for hydrogen production and pollutant degradation. The rational construction of two-dimensional van der Waals heterostructures with efficient charge separation and excellent redox capability is considered an effective approach for designing high-performance photocatalysts. In this paper, we design a novel two-dimensional CrSe2/InN heterostructure and investigate its potential for photocatalytic water splitting based on first-principles calculations. The results show that the CrSe2/InN heterojunction exhibits a type-II staggered band alignment with a direct bandgap of 1.21 eV. Under the influence of the built-in electric field and band bending, the interlayer charge carrier migration follows a direct Z-scheme mechanism. Optical absorption spectra reveal that the CrSe2/InN heterostructure exhibits significantly enhanced visible-light response compared to InN and CrSe2 monolayers, achieving a solar-to-hydrogen (STH) conversion efficiency of 13.33%. These theoretical predictions suggest that the CrSe2/InN heterostructure holds great potential for solar-driven water splitting applications.
文章引用：闫凯慧. 二维CrSe2/InN异质结中的Z型电荷转移机制：第一性原理研究[J]. 现代物理, 2026, 16(4): 90-99. https://doi.org/10.12677/mp.2026.164011

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