Ferro/Nonferroelectric Vertical Heterostructure Superlattice as a Visible-Light-Responsive Photocatalyst: A DFT Prediction
文献类型：期刊论文
| 作者 | Liu, Jian-An1,2; Yin, Lichang1,2; Liu, Gang1,2 |
| 刊名 | ACS APPLIED MATERIALS & INTERFACES
 |
| 出版日期 | 2024-02-02 |
| 卷号 | 16期号:6页码:7026-7037 |
| 关键词 | photocatalyst ferroelectrics vertical heterostructuresuperlattice visible-light response DFT calculation |
| ISSN号 | 1944-8244 |
| DOI | 10.1021/acsami.3c15068 |
| 通讯作者 | Yin, Lichang(lcyin@imr.ac.cn) ; Liu, Gang(gangliu@imr.ac.cn) |
| 英文摘要 | Developing narrow-band-gap ferroelectric semiconducting photocatalysts is a promising strategy for efficient photocatalytic water splitting with high energy conversion efficiency. Within this context, six ferro/nonferroelectric vertical heterostructure superlattices (VHSs) are constructed in this work by stacking ferroelectric SiS or GeS with nonferroelectric layered organic photocatalysts (C2N, g-C3N4, and melon), layer by layer. The geometry and electronic structures of these six VHSs are systematically investigated by density functional theory calculations. Consequently, four VHSs (SiS/g-C3N4, GeS/C2N, GeS/g-C3N4, and GeS/melon) are predicted to simultaneously possess several important and highly desirable features for photocatalytic water splitting, namely excellent visible-light adsorption, remarkable spontaneous polarization (0.49-0.70 C/m(2)), spatial charge separation, as well as suitable band-edge positions, thus serving as potential candidates for photocatalytic water splitting to produce hydrogen. This work not only provides a new strategy to use narrow-band-gap ferroelectric semiconductors for photocatalytic water splitting but also offers inspiration for developing photocatalysts with high energy conversion efficiency. |
| 资助项目 | New Cornerstone Science Foundation[2021YFA1500800] ; National Key R & D Program of China[51825204] ; National Key R & D Program of China[51972312] ; National Natural Science Foundation of China[172GJHZ2022010MI] ; International Partnership Program of Chinese Academy of Sciences ; New Cornerstone Science Foundation through the XPLORER PRIZE |
| WOS研究方向 | Science & Technology - Other Topics ; Materials Science |
| 语种 | 英语 |
| WOS记录号 | WOS:001160867700001 |
| 出版者 | AMER CHEMICAL SOC |
| 资助机构 | New Cornerstone Science Foundation ; National Key R & D Program of China ; National Natural Science Foundation of China ; International Partnership Program of Chinese Academy of Sciences ; New Cornerstone Science Foundation through the XPLORER PRIZE |
| 源URL |  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 通讯作者 | Yin, Lichang; Liu, Gang |
| 作者单位 | 1.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China 2.Univ Sci & Technol China, Sch Mat Sci & Engn, Shenyang 110016, Peoples R China |
| 推荐引用方式 GB/T 7714 | Liu, Jian-An,Yin, Lichang,Liu, Gang. Ferro/Nonferroelectric Vertical Heterostructure Superlattice as a Visible-Light-Responsive Photocatalyst: A DFT Prediction[J]. ACS APPLIED MATERIALS & INTERFACES,2024,16(6):7026-7037. |
| APA | Liu, Jian-An,Yin, Lichang,&Liu, Gang.(2024).Ferro/Nonferroelectric Vertical Heterostructure Superlattice as a Visible-Light-Responsive Photocatalyst: A DFT Prediction.ACS APPLIED MATERIALS & INTERFACES,16(6),7026-7037. |
| MLA | Liu, Jian-An,et al."Ferro/Nonferroelectric Vertical Heterostructure Superlattice as a Visible-Light-Responsive Photocatalyst: A DFT Prediction".ACS APPLIED MATERIALS & INTERFACES 16.6(2024):7026-7037. |
入库方式： OAI收割
来源：金属研究所
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