Band structure engineering through van der Waals heterostructing superlattices oftwo-dimensionaltransition metal dichalcogenides

doi:10.1002/inf2.12155

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	Band structure engineering through van der Waals heterostructing superlattices oftwo-dimensionaltransition metal dichalcogenides
	X. G. Zhao, Z. M. Shi, X. J. Wang, H. S. Zou, Y. H. Fu and L. J. Zhang
	2020
发表期刊	Infomat
卷号	3 期号:2 页码:201-211
摘要	The indirect-to-direct band-gap transition in transition metal dichalcogenides (TMDCs) from bulk to monolayer, accompanying with other unique properties of two-dimensional materials, has endowed them great potential in optoelectronic devices. The easy transferability and feasible epitaxial growth pave a promising way to further tune the optical properties by constructing van der Waals heterostructures. Here, we performed a systematic high-throughput first-principles study of electronic structure and optical properties of the layer-by-layer stacking TMDCs heterostructing superlattices, with the configuration space of [(MX2)(n)-(M ' X '(2))(10-n)] (M/M ' = Cr, Mo, W; X/X ' = S, Se, Te;n= 0-10). Our calculations involving long-range dispersive interaction show that the indirect-to-direct band-gap transition or even semiconductor-to-metal transition can be realized by changing component compositions of superlattices. Further analysis indicates that the indirect-to-direct band-gap transition can be ascribed to the in-plane strain induced by lattice mismatch. The semiconductor-to-metal transition may be attributed to the band offset among different components that is modified by the in-plane strain. The superlattices with direct band-gap show quite weak band-gap optical transition because of the spacial separation of the electronic states involved. In general, the layers stacking-order of superlattices results in a small up to 0.2eV band gap fluctuation because of the built-in potential. Our results provide useful guidance for engineering band structure and optical properties in TMDCs heterostructing superlattices.
DOI	10.1002/inf2.12155
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收录类别	SCI
语种	英语
引用统计
文献类型	期刊论文
条目标识符	http://ir.ciomp.ac.cn/handle/181722/64329
专题	中国科学院长春光学精密机械与物理研究所
推荐引用方式 GB/T 7714	X. G. Zhao, Z. M. Shi, X. J. Wang, H. S. Zou, Y. H. Fu and L. J. Zhang. Band structure engineering through van der Waals heterostructing superlattices oftwo-dimensionaltransition metal dichalcogenides[J]. Infomat,2020,3(2):201-211.
APA	X. G. Zhao, Z. M. Shi, X. J. Wang, H. S. Zou, Y. H. Fu and L. J. Zhang.(2020).Band structure engineering through van der Waals heterostructing superlattices oftwo-dimensionaltransition metal dichalcogenides.Infomat,3(2),201-211.
MLA	X. G. Zhao, Z. M. Shi, X. J. Wang, H. S. Zou, Y. H. Fu and L. J. Zhang."Band structure engineering through van der Waals heterostructing superlattices oftwo-dimensionaltransition metal dichalcogenides".Infomat 3.2(2020):201-211.

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