基于二维材料WX2构建的范德华异质结的结构和性质及应变效应的理论研究

doi:10.3866/PKU.WHXB201805291

摘要/Abstract

摘要：

二维材料过渡金属硫属化物(TMDs)，因其优越的物理化学特性及其在光电子器件、光催化等领域的潜在应用价值，得到了人们的广泛关注。基于TMDs材料可以构建具有不同性能的范德华(vdW)异质结，但构建的异质结由于其固有的能带带隙大小限制了其在全光谱上的响应，因而对其能带带隙调控变得十分重要。本文基于第一性原理方法系统地研究了WX₂ (X = S, Se, Te)从单层到体相的结构和性质，以及由此组装的vdW异质结构WS₂/WSe₂、WS₂/WTe₂和WSe₂/WTe₂的结构和性质以及应力应变对异质结构的能带带隙的影响。结果表明：结合HSE06泛函和自旋轨道耦合(SOC)效应的计算方案可以精确描述WX₂体系；异质结构WS₂/WSe₂, WS₂/WTe₂和WSe₂/WTe₂呈现type-II能带分类；在施加单轴或双轴的应力应变后，能带带隙大小发生相应改变，当晶格形变大于4%后，异质结构由半导体特性变成具有金属性。这些研究为光电子器件的设计提供了重要的指导意义。

关键词: 二维材料, TMDs, vdW异质结, 应力应变, 能带带隙

Abstract:

Two-dimensional transition metal dichalcogenides (TMDs) possess the potential to be widely applied in optoelectronic devices, sensors, photocatalysis, and many other fields because of their intrinsic physical, chemical, and mechanical properties. Generally, the van der Waals (vdW) heterostructures fabricated from these TMDs exhibit excellent electronic properties. However, the spectral responses of most vdW heterostructures are limited by the inherent band gaps; it is thus essential to tune the band gaps for specific applications. In this paper, we performed a first-principles theoretical study on the structures and properties of WX₂ (X = S, Se, Te), as well as the vdW heterostructures WS₂/WSe₂, WS₂/WTe₂, and WSe₂/WTe₂. The impacts of the number of layers on the properties of WX₂ and the strain on the band gaps of vdW heterostructures were demonstrated. We found that every monolayer WX₂ (X = S, Se, Te) is a direct gap semiconductor, and as the number of layers increases, their band gaps decrease and they become indirect bandgap semiconductors. The spin-orbit coupling (SOC) effect on their band structures is significant and can decrease the band gap by approximately 300 meV compared with those that do no incorporate SOC effects. The properties of WX₂ can be accurately described by the HSE06 + SOC approach. WS₂/WSe₂, WS₂/WTe₂, and WSe₂/WTe₂ heterostructures are direct gap semiconductors with band gaps of 1.10, 0.32, and 0.61 eV, respectively. These three heterostructures exhibit type-II band alignments, which facilitate photo-induced electron-hole separation. In addition, they have quite small electron and hole effective masses, indicating that the separated electrons and holes can move very quickly to reduce the recombination rate of electrons and holes. There is an explicit red-shift of the optical absorption spectra of the three heterostructures compared with those of the monolayer components, and the most obvious redshift occurs in WSe₂/WTe_2. Both uniaxial and biaxial strains can alter the band gaps of these vdW heterostructures. Once the strain exceeds 4%, a transition from semiconductor to metal characteristics occurs. This work provides a way to tune the electronic properties and band gaps of vdW heterostructures for incorporation in high-performance optoelectronic devices.

Key words: 2D materials, TMDs, van der Waals heterostructure, Strain, Band gap

MSC2000:

O649

谭淼,张磊,梁万珍. 基于二维材料WX₂构建的范德华异质结的结构和性质及应变效应的理论研究[J]. 物理化学学报, 2019, 35(4): 385-393.

Miao TAN,Lei ZHANG,Wanzhen LIANG. Theoretical Study on Intrinsic Structures and Properties of vdW Heterostructures of Transition Metal Dichalcogenides (WX₂) and Effect of Strains[J]. Acta Physico-Chimica Sinica, 2019, 35(4): 385-393.

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	Monolayer					Bilayer	Bulk
	PBE	PBE + SOC	HSE06	HSE06 + SOC	Theor.	HSE06 + SOC	HSE06 + SOC	Expt.⁴⁰
WS₂	1.94	1.62	2.39	2.09	2.1 32	1.84	1.45	1.4
WSe₂	1.59	1.28	2.08	1.69	1.7 39	1.57	1.33	1.2
WTe₂	/	/	/	1.12	1.1 39	1.02	0.84	/

	d/nm	a/nm	b/nm	c/nm	Mismatch
WS₂	\	0.32	0.32	2	\
WSe₂	\	0.33	0.33	2	\
WTe₂	\	0.35	0.35	2	\
WS₂/WSe₂	0.31	0.32	0.32	3	5%
WS₂/WTe₂	0.31	0.33	0.33	3	2%
WSe₂/WTe₂	0.32	0.34	0.34	3	3%

	VBM		CBM
	m_K→M	m_K→G	m_K→M	m_K→G
WS₂/WSe₂	0.051	2.73	0.45	0.43
WS₂/WTe₂	0.00024	5.96	0.75	0.40
WSe₂/WTe₂	0.0017	5.96	0.75	0.40

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基于二维材料WX₂构建的范德华异质结的结构和性质及应变效应的理论研究

Theoretical Study on Intrinsic Structures and Properties of vdW Heterostructures of Transition Metal Dichalcogenides (WX₂) and Effect of Strains

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