Intriguing optoelectronic and visible-light activated photocatalytic properties of 2D AlN/GaN and TMDCs (MX2; M = Mo/W, X = S/Se) monolayers and their bilayer vdWs heterostructures
文献类型：期刊论文
| 作者 | Abid, Aqsa1,2; Li, Bo3; Haneef, Muhammad4; Rahman, Attaur4; Elmasry, Yasser5 |
| 刊名 | EUROPEAN PHYSICAL JOURNAL PLUS
 |
| 出版日期 | 2024-11-18 |
| 卷号 | 139期号:11页码:15 |
| ISSN号 | 2190-5444 |
| DOI | 10.1140/epjp/s13360-024-05814-8 |
| 通讯作者 | Haneef, Muhammad(haneef.theoretician@gmail.com) |
| 英文摘要 | First-principles calculations reveal that 2D Group III-V binary compounds (AlN/GaN) and TMDCs (MX2; M = Mo/W and X = S/Se) exhibit stable novel bilayer van der Waals (vdWs) heterostructures, with the AA-stacking pattern being the most stable. These direct band gap semiconductors have energies ranging from 1.45 to 2.96 eV, and their band gap nature enhances charge carrier mobility, which is beneficial for nanoelectronics. The p-orbital of AlN/GaN and d-orbital of TMDCs primarily contribute to the formation of conduction and valence bands, respectively. All vdWs heterobilayers show a type-II band alignment, ideal for light harvesting and detection. Bader population analysis confirms interlayer charge transfer, and the materials demonstrate strong light absorption, which is attributed to their robust quantum and dielectric confinement. MoS2 and MoSe2 notably exhibit a blue shift in their absorption spectra. Furthermore, these heterobilayers have promising photocatalytic properties for water dissociation, with band edge potentials computed for a pH range from 0 to 7, showing changes in the conduction and valence bands with varying pH levels. |
| 资助项目 | Deanship of Research and Graduate Studies at King Khalid University[RGP2/587/45] |
| WOS研究方向 | Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:001357783100002 |
| 出版者 | SPRINGER HEIDELBERG |
| 资助机构 | Deanship of Research and Graduate Studies at King Khalid University |
| 源URL |  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 通讯作者 | Haneef, Muhammad |
| 作者单位 | 1.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Liaoning, Peoples R China 2.Univ Sci & Technol China, Sch Mat Sci & Engn, Shenyang 110016, Liaoning, Peoples R China 3.Shenyang Normal Univ, Inst Catalysis Energy & Environm, Coll Chem & Chem Engn, Shenyang 110034, Peoples R China 4.Hazara Univ, Dept Phys, Lab Theoret Phys, Mansehra 21300, Pakistan 5.King Khalid Univ, Coll Sci, Dept Math, POB 9004, Abha 61466, Saudi Arabia |
| 推荐引用方式 GB/T 7714 | Abid, Aqsa,Li, Bo,Haneef, Muhammad,et al. Intriguing optoelectronic and visible-light activated photocatalytic properties of 2D AlN/GaN and TMDCs (MX2; M = Mo/W, X = S/Se) monolayers and their bilayer vdWs heterostructures[J]. EUROPEAN PHYSICAL JOURNAL PLUS,2024,139(11):15. |
| APA | Abid, Aqsa,Li, Bo,Haneef, Muhammad,Rahman, Attaur,&Elmasry, Yasser.(2024).Intriguing optoelectronic and visible-light activated photocatalytic properties of 2D AlN/GaN and TMDCs (MX2; M = Mo/W, X = S/Se) monolayers and their bilayer vdWs heterostructures.EUROPEAN PHYSICAL JOURNAL PLUS,139(11),15. |
| MLA | Abid, Aqsa,et al."Intriguing optoelectronic and visible-light activated photocatalytic properties of 2D AlN/GaN and TMDCs (MX2; M = Mo/W, X = S/Se) monolayers and their bilayer vdWs heterostructures".EUROPEAN PHYSICAL JOURNAL PLUS 139.11(2024):15. |
入库方式： OAI收割
来源：金属研究所
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