Intriguing optoelectronic and visible-light activated photocatalytic properties of 2D AlN/GaN and TMDCs (MX<sub>2</sub>; M = Mo/W, X = S/Se) monolayers and their bilayer vdWs heterostructures

doi:10.1140/epjp/s13360-024-05814-8

IMR OpenIR

	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
	Abid, Aqsa 1,2; Li, Bo 3; Haneef, Muhammad 4; Rahman, Attaur 4; Elmasry, Yasser 5
通讯作者	Haneef, Muhammad(haneef.theoretician@gmail.com)
	2024-11-18
发表期刊	EUROPEAN PHYSICAL JOURNAL PLUS
ISSN	2190-5444
卷号	139 期号:11 页码:15
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.
资助者	Deanship of Research and Graduate Studies at King Khalid University
DOI	10.1140/epjp/s13360-024-05814-8
收录类别	SCI
语种	英语
资助项目	Deanship of Research and Graduate Studies at King Khalid University[RGP2/587/45]
WOS研究方向	Physics
WOS类目	Physics, Multidisciplinary
WOS记录号	WOS:001357783100002
出版者	SPRINGER HEIDELBERG
引用统计	被引频次：1[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/191542
专题	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.