Theoretical design of BAs/WX2 (X = S, Se) heterostructures for high-performance photovoltaic applications from DFT calculations

doi:10.1016/j.apsusc.2022.153865

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	Theoretical design of BAs/WX2 (X = S, Se) heterostructures for high-performance photovoltaic applications from DFT calculations
	Guan, Yue 1,2; Li, Xiaodan 3; Hu, Qingmiao 4; Zhao, Dandan 1; Zhang, Lin 1,2
通讯作者	Zhang, Lin(zhanglin@imp.neu.edu.cn)
	2022-10-15
发表期刊	APPLIED SURFACE SCIENCE
ISSN	0169-4332
卷号	599 页码:11
摘要	In this paper, based on first principle calculations, we systematically investigate thermal, mechanical, electronic and optical properties of hetemstructures composed of boron arsenide (BAs) and WX2 (X = S, Se). The binding energy (289.7 meV and 484.6 meV for BAs/WS2 and BAs/WSe2, respectively), phonon spectra, molecular dynamics and elastic deformation resistance indicate that the heterostructures are structurally, dynamically, and mechanically stable. The investigated van der Waals (vdWs) heterostructures (BAs/WS2 and BAs/WSe2) are all direct bandgap (0.6 eV and 0.7 eV, respectively) semiconductors, where the BAs/WS2 vdWs heterostructure possesses a type-II band alignment, which promotes the separation of photogenerated carriers and prolong their lifetime significantly. The BAs/WSe2 vdWs heterostructure exhibits a type-I band alignment, which in turn facilitates the rapid recombination of photogenerated carriers. Both BAs/WS2 and BAs/WSe2 heterostructures possess high carrier mobility (10(2) similar to 10(3) cm(2)/Vs) and optical absorptivity (-10(5) cm(-1)) in a wide range from ultraviolet to visible light region, making them highly efficient for solar energy. The band structures and carrier mobilities of BAs/WX2 hetemstructures are significantly affected by the spin-orbit coupling (SOC) effect. In addition, the external electric field can tailor the band structures including the transition between the direct and the indirect band gaps and the evolution between the type-I and type-II band alignments. The theoretical predictions suggest that BAs/WX2 heterostructures are promising candidates for future nanoelectmnics and optoelectronic devices, providing some valuable information for future experimental research.
关键词	First principle calculations 2D materials Heterojunction Electronic structure Electric field Photovoltaic applications
资助者	National Natural Science Foundation of China
DOI	10.1016/j.apsusc.2022.153865
收录类别	SCI
语种	英语
资助项目	National Natural Science Foundation of China[51671051]
WOS研究方向	Chemistry ; Materials Science ; Physics
WOS类目	Chemistry, Physical ; Materials Science, Coatings & Films ; Physics, Applied ; Physics, Condensed Matter
WOS记录号	WOS:000832728900001
出版者	ELSEVIER
引用统计	被引频次：18[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/321006/174588
专题	中国科学院金属研究所
通讯作者	Zhang, Lin
作者单位	1.Northeastern Univ, Minist Educ, Key Lab Anisotropy & Texture Mat, Shenyang 110819, Peoples R China 2.Northeastern Univ, Sch Mat Sci & Engn, Dept Mat Phys & Chem, Shenyang 110167, Peoples R China 3.Univ Shanghai Sci & Technol, Coll Sci, Shanghai 200093, Peoples R China 4.Chinese Acad Sci, Inst Met Res, Shenyang 110016, Peoples R China
推荐引用方式 GB/T 7714	Guan, Yue,Li, Xiaodan,Hu, Qingmiao,et al. Theoretical design of BAs/WX2 (X = S, Se) heterostructures for high-performance photovoltaic applications from DFT calculations[J]. APPLIED SURFACE SCIENCE,2022,599:11.
APA	Guan, Yue,Li, Xiaodan,Hu, Qingmiao,Zhao, Dandan,&Zhang, Lin.(2022).Theoretical design of BAs/WX2 (X = S, Se) heterostructures for high-performance photovoltaic applications from DFT calculations.APPLIED SURFACE SCIENCE,599,11.
MLA	Guan, Yue,et al."Theoretical design of BAs/WX2 (X = S, Se) heterostructures for high-performance photovoltaic applications from DFT calculations".APPLIED SURFACE SCIENCE 599(2022):11.