CdO/GaSe vdW异质结直接ii型带对准：宽pH范围太阳能制氢的DFT研究

IF 3.1 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters Pub Date : 2025-09-11 DOI:10.1016/j.cplett.2025.142424

Lei Tian , Yizhe Liu , Jiahuan Hu , Min Peng , Chi Chen , Zhi yuan Yao

{"title":"CdO/GaSe vdW异质结直接ii型带对准：宽pH范围太阳能制氢的DFT研究","authors":"Lei Tian , Yizhe Liu , Jiahuan Hu , Min Peng , Chi Chen , Zhi yuan Yao","doi":"10.1016/j.cplett.2025.142424","DOIUrl":null,"url":null,"abstract":"<div><div>First-principles DFT calculations reveal that the CdO/GaSe van der Waals heterostructure possesses a direct 2.01 eV bandgap with type-II alignment, enabling efficient carrier separation via interfacial electric fields. Band edge positions satisfy hydrogen evolution across pH 0–14 and overall water splitting under alkaline conditions. Compared with monolayers, the heterostructure shows a red-shifted absorption edge and markedly enhanced visible-light absorption (2000 cm<sup>−1</sup> above GaSe). These synergistic effects of band engineering, charge transfer, and optical response establish CdO/GaSe as a promising photocatalyst for hydrogen production and sustainable energy conversion.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"879 ","pages":"Article 142424"},"PeriodicalIF":3.1000,"publicationDate":"2025-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Direct type-II band alignment in CdO/GaSe vdW heterojunction: A DFT study for solar hydrogen production in broad pH range\",\"authors\":\"Lei Tian , Yizhe Liu , Jiahuan Hu , Min Peng , Chi Chen , Zhi yuan Yao\",\"doi\":\"10.1016/j.cplett.2025.142424\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>First-principles DFT calculations reveal that the CdO/GaSe van der Waals heterostructure possesses a direct 2.01 eV bandgap with type-II alignment, enabling efficient carrier separation via interfacial electric fields. Band edge positions satisfy hydrogen evolution across pH 0–14 and overall water splitting under alkaline conditions. Compared with monolayers, the heterostructure shows a red-shifted absorption edge and markedly enhanced visible-light absorption (2000 cm<sup>−1</sup> above GaSe). These synergistic effects of band engineering, charge transfer, and optical response establish CdO/GaSe as a promising photocatalyst for hydrogen production and sustainable energy conversion.</div></div>\",\"PeriodicalId\":273,\"journal\":{\"name\":\"Chemical Physics Letters\",\"volume\":\"879 \",\"pages\":\"Article 142424\"},\"PeriodicalIF\":3.1000,\"publicationDate\":\"2025-09-11\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Chemical Physics Letters\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0009261425005664\",\"RegionNum\":3,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemical Physics Letters","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0009261425005664","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}

引用次数: 0

摘要

第一性原理DFT计算表明，CdO/GaSe范德华异质结构具有直接的2.01 eV带隙，具有ii型取向，可以通过界面电场实现有效的载流子分离。条带边缘位置满足pH 0-14范围内的析氢和碱性条件下的整体水分解。与单层相比，异质结构表现出红移的吸收边缘，并且明显增强了可见光吸收（高于GaSe 2000 cm−1）。这些带工程、电荷转移和光响应的协同效应使CdO/GaSe成为一种有前途的制氢和可持续能量转换光催化剂。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Direct type-II band alignment in CdO/GaSe vdW heterojunction: A DFT study for solar hydrogen production in broad pH range

查看原文本刊更多论文

Direct type-II band alignment in CdO/GaSe vdW heterojunction: A DFT study for solar hydrogen production in broad pH range

First-principles DFT calculations reveal that the CdO/GaSe van der Waals heterostructure possesses a direct 2.01 eV bandgap with type-II alignment, enabling efficient carrier separation via interfacial electric fields. Band edge positions satisfy hydrogen evolution across pH 0–14 and overall water splitting under alkaline conditions. Compared with monolayers, the heterostructure shows a red-shifted absorption edge and markedly enhanced visible-light absorption (2000 cm⁻¹ above GaSe). These synergistic effects of band engineering, charge transfer, and optical response establish CdO/GaSe as a promising photocatalyst for hydrogen production and sustainable energy conversion.

求助全文

通过发布文献求助，成功后即可免费获取论文全文。去求助

来源期刊

Chemical Physics Letters 化学-物理：原子、分子和化学物理

CiteScore

5.70

自引率

3.60%

发文量

798

审稿时长

33 days

期刊介绍： Chemical Physics Letters has an open access mirror journal, Chemical Physics Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review. Chemical Physics Letters publishes brief reports on molecules, interfaces, condensed phases, nanomaterials and nanostructures, polymers, biomolecular systems, and energy conversion and storage. Criteria for publication are quality, urgency and impact. Further, experimental results reported in the journal have direct relevance for theory, and theoretical developments or non-routine computations relate directly to experiment. Manuscripts must satisfy these criteria and should not be minor extensions of previous work.