Forming of organic/inorganic material heterojunction: Effectively improve the carrier separation rate and solar energy utilization rate

IF 2.8 3区物理与天体物理 Q2 PHYSICS, CONDENSED MATTER

Physica B-condensed Matter Pub Date : 2023-11-08 DOI:10.1016/j.physb.2023.415486

Dong Fan , Zhihao Wang , Maoye Yin , Hengshuai Li , Haiquan Hu , Feng Guo , Zhenbao Feng , Jun Li , Dong Zhang , Minghui Zhu , Zhi Li

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Abstract

CdS is a kind of traditional inorganic semiconductor, but its photocatalytic performance is far from satisfactory. In order to improve the photocatalytic performance of CdS. We decided to use organic material C₂N-h2D to form organic-inorganic heterojunction, CdS/C₂N-h2D heterojunction, to improve the photocatalytic performance of CdS. First of all, the CdS, C₂N-h2D and CdS/C₂N-h2D heterojunction was studied by using the HSE06 hybrid functional method. The energy band and DOS of CdS/C₂N-h2D heterojunction were calculated, and the band gap and band types of CdS/C₂N-h2D heterojunction were determined. Next, the interaction between CdS and C₂N-h2D is discussed. The results showed that the VBM and CBM of CdS and C₂N-h2D changed with the forming of heterojunction. In addition, the light absorption spectra show that CdS/C₂N-h2D heterojunction has a higher absorption efficiency for visible light. These results indicate that CdS/C₂N-h2D heterojunction has a significant advantage in improving the photocatalytic efficiency under visible light irradiation.

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形成有机/无机材料异质结:有效提高载流子分离率和太阳能利用率

CdS是一种传统的无机半导体材料，但其光催化性能远不能令人满意。为了提高CdS的光催化性能。我们决定使用有机材料C2N-h2D形成有机-无机异质结，CdS/C2N-h2D异质结，以提高CdS的光催化性能。首先，采用HSE06杂化泛函方法对CdS、C2N-h2D和CdS/C2N-h2D异质结进行了研究。计算了CdS/C2N-h2D异质结的能带和DOS，确定了CdS/C2N-h2D异质结的带隙和能带类型。其次，讨论了CdS与C2N-h2D的相互作用。结果表明，CdS和C2N-h2D的VBM和CBM随异质结的形成而变化。此外，光吸收光谱表明CdS/C2N-h2D异质结对可见光具有更高的吸收效率。这些结果表明，CdS/C2N-h2D异质结在提高可见光下的光催化效率方面具有显著的优势。

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来源期刊

Physica B-condensed Matter 物理-物理：凝聚态物理

CiteScore

4.90

自引率

7.10%

发文量

703

审稿时长

44 days

期刊介绍： Physica B: Condensed Matter comprises all condensed matter and material physics that involve theoretical, computational and experimental work. Papers should contain further developments and a proper discussion on the physics of experimental or theoretical results in one of the following areas: -Magnetism -Materials physics -Nanostructures and nanomaterials -Optics and optical materials -Quantum materials -Semiconductors -Strongly correlated systems -Superconductivity -Surfaces and interfaces