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通过第一性原理计算探讨了蓝磷烯与过渡金属硫化物MoTe2/WTe2形成范德瓦耳斯异质结的电子结构和光学性质, 以及施加双轴应力对相关性质的影响. 计算结果表明, 形成BlueP/X Te2 (X = Mo, W)异质结, 二者能带排列为间接带隙type-II并有较强的红外光吸收, 同时屏蔽特性增强. 随压缩应力增加, BlueP/X Te2转变为直接带隙type-II能带排列最后转变为金属性; 随拉伸应力增加, 异质结转变为间接带隙type-I能带排列. 外加应力也能有效调控异质结的光吸收性质, 随压缩应力增加吸收边红移, 光吸收响应拓展至中红外光谱区且吸收系数增大; BlueP/MoTe2较BlueP/WTe2在中红外至红外光区间表现出更强的光吸收响应; 静态介电常数ε1(0)大幅增加. 结果表明, 压缩应力对BlueP/MoTe2和BlueP/WTe2能带排列、光吸收特性均有显著的调控作用, 其中BlueP/MoTe2对调控更敏感, 这些特性也使BlueP/X Te2异质结在窄禁带中红外半导体材料及光电器件具有令人期待的应用价值.
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关键词:
- BlueP/X Te2 (X = Mo, W)异质结 /
- 电子结构 /
- 光学性质 /
- 应力
First principles calculations are performed to explore the electronic structure and optical properties of BlueP/X Te2 (X = Mo, W) van der Waals heterostructures after biaxial strain has been applied. The type-II band alignments with indirect band gap are obtained in the most stable BlueP/X Te2 heterostructures, in which the photon-generated carriers can be effectively separated spatially. The BlueP/MoTe2 and BlueP/WTe2 heterostructures both have appreciable absorption of infrared light, while the shielding property is enhanced. The increase of biaxial compressive strain induces indirect-direct band gap transition and semiconductor-metal transition when a certain compressive strain is imposed on the heterostructures, moreover, the band gap of the heterostructures shows approximately linear decrease with the compressive strain increasing, and they undergo a transition from indirect band gap type-II to indirect band gap type-I with the increase of biaxial tensile strain. These characteristics provide an attractive possibility of obtaining novel multifunctional devices. We also find that the optical properties of BlueP/X Te2 heterostructures can be effectively modulated by biaxial strain. With the increase of compression strain, the absorption edge is red-shifted, the response of light absorption extends to the mid-infrared light and the absorption coefficient increases to 10–5 cm–1 for the two heterostructures. The BlueP/MoTe2 shows stronger light absorption response than the BlueP/WTe2 in the mid-infrared to infrared region and the ε1(0) increases significantly. The BlueP/X Te2 heterostructures exhibit modulation of their band alignment and optical properties by applied biaxial strain. The calculation results not only pave the way for experimental research but also indicate the great potential applications of BlueP/XTe2 van der Waals heterostructures in narrow band gap mid-infrared semiconductor materials and photoelectric devices.-
Keywords:
- BlueP/X Te2 (X = Mo, W) van der Waals heterostructures /
- electronic structure /
- optical properties /
- strain
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图 7 施加不同应力下(a) BlueP/MoTe2和(b) BlueP/WTe2异质结分态密度图; (c) BlueP/X Te2带隙与应力变化关系图; ε > 0 (ε < 0)表示体系施加拉伸(压缩)应力
Fig. 7. Partial density of states under different biaxial strains for (a) BlueP/MoTe2 and (b) BlueP/WTe2; (c) the band gap as a function of biaxial strains in BlueP/X Te2 van der Waals heterostructures; ε > 0 (ε < 0) represents the tensile strain (compressive strain).
图 8 单层BlueP与X Te2及施加不同应力下BlueP/X Te2异质结介电函数实部ε1(ω)谱图 (a)单层BlueP与X Te2; (b) BlueP/X Te2异质结; (c), (e) BlueP/MoTe2, BlueP/WTe2, ε < 0; (d), (f) BlueP/MoTe2, BlueP/WTe2, ε > 0; ε > 0 (ε < 0)表示体系施加拉伸(压缩)应力
Fig. 8. Real part of the dielectric function of BlueP and X Te2 monolayer, and BlueP/X Te2 heterostructures under different biaxial strains: (a) BlueP and X Te2 monolayer; (b) BlueP/X Te2; (c), (e) BlueP/MoTe2, BlueP/WTe2, ε < 0; (d), (f) BlueP/MoTe2, BlueP/WTe2, ε > 0; ε > 0 (ε < 0) represents the tensile strain (compressive strain).
图 9 单层BlueP与X Te2及施加不同应力下BlueP/X Te2异质结光吸收谱 (a)单层BlueP, MoTe2与BlueP/MoTe2; (b)单层BlueP, WTe2与BlueP/WTe2; (c), (d) BlueP/MoTe2, BlueP/WTe2, 施加应力区间为–4%–+4%
Fig. 9. Absorption coefficient of BlueP and X Te2 monolayer, and BlueP/XTe2 heterostructures under different biaxial strains: (a) BlueP, MoTe2 monolayer and BlueP/MoTe2; (b) BlueP, WTe2 monolayer and BlueP/WTe2; (c) and (d) for BlueP/MoTe2 and BlueP/WTe2 within the biaxial strains –4%–+4%, respectively.
表 1 单层BlueP, MoTe2和WTe2及异质结BlueP/X Te2的晶格常数、带隙、晶格失配度, 以及异质结BlueP/X Te2的层间距
Table 1. Lattice constants a, band gaps Eg, lattice mismatch σ of BlueP, MoTe2 and WTe2 monolayers and BlueP/X Te2 heterostructures, and interlayer distance d0 of BlueP/X Te2 heterostructures.
a/Å Eg/eV σ/% d0/Å BlueP 3.28 1.94 (间) — — MoTe2 3.55 1.11 (直) — — WTe2 3.55 1.08 (直) — — BlueP/MoTe2 3.39 0.6 (间) 3.6 3.3 BlueP/WTe2 3.43 0.713 (间) 3.9 3.4 -
[1] Gupta A, Sakthivel T, Seal S 2015 Prog. Mater. Sci. 73 44
Google Scholar
[2] Shi J, Tong R, Zhou X, Gong Y, Zhang Z, Ji Q, Zhang Y, Fang Q, Gu L, Wang X 2016 Adv. Mater. 28 10664
Google Scholar
[3] Li B, Xing T, Zhong M, Huang L, Lei N, Zhang J, Li J, Wei Z 2017 Nat. Commun. 8 1958
Google Scholar
[4] Chen S Y, Goldstein T, Venkataraman D, Ramasubramaniam A, Yan J 2016 Nano. Lett. 16 5852
Google Scholar
[5] Kang J, Tongay S, Zhou J, Li J, Wu J 2013 Appl. Phys. Lett. 102 012111
[6] Tongay S, Fan W, Kang J, Park J, Koldemir U, Suh J, Narang D, Liu K, Ji J, Li J 2014 Nano. Lett. 14 3185
Google Scholar
[7] Yu Y F, Hu S, Su L Q, Huang L J, Liu Y, Jin Z H, Purezky A A, Geohegan D B, Kim K W, Zhang Y, Cao L Y 2015 Nano Lett. 15 486
Google Scholar
[8] Nguyen C V 2018 Superlattices Microst. 116 79
Google Scholar
[9] Yu L, Lee Y H, Ling X, Santos E J G, Shin Y C, Lin Y, Dubey M, Kaxiras E, Kong J, Wang H 2014 Nano. Lett. 14 3055
Google Scholar
[10] Sata Y, Moriya R, Morikawa S, Yabuki N, Masubuchi S, Machida T 2015 Appl. Phys. Lett. 107 023109
[11] Ji Q, Zhang Y, Zhang Y, Liu Z 2015 Chem. Soc. Rev. 44 2587
[12] Roy A, Movva H C P, Satpati B, Kim K, Dey R, Rai A, Pramanik T, Guchhait S, Tutuc E, Banerjee S K 2016 ACS Appl. Mater. Interfaces 8 7396
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[14] Qian X F, Liu J W, Fu L, Li J 2014 Science 346 1344
Google Scholar
[15] Seok J, Lee J H, Cho S, Ji B, Kim H W, Kwon M, Kim D, Kim Y M, Oh S H, Kim S W 2017 2D Mater. 4 025061
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Google Scholar
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Google Scholar
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Google Scholar
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Google Scholar
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Google Scholar
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Google Scholar
Ma H H, Zhang X B, Wei X Y, Cao J M 2020 Acta Phys. Sin. v. 69 117101
Google Scholar
[40] Manzeli S, Ovchinnikov D, Pasquier D, Yazyev O V, Kis A 2017 Nat. Rev. Mater 2 17033
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Google Scholar
[42] Kresse G, Furthmüller J 1996 Comp. mat. er 6 15
Google Scholar
[43] Perdew J P, Burke K, Ernzerhof M, Erratum 1996 Phys. Rev. Lett. 77 3865
Google Scholar
[44] Kresse G, Joubert D 1999 Phys. Rev. B 59 1758
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Google Scholar
[46] Ghosh B, Nahas S, Bhowmick S, Agarwal A 2015 Phys. Rev. B 91 115433
Google Scholar
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Google Scholar
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Google Scholar
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Google Scholar
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Google Scholar
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Google Scholar
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Google Scholar
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Google Scholar
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He W H 2019 M. S. Dissertation (Xi’an: Chang’an University) (in Chinese)
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Shen X C 2002 Spectra and Optical Properties of Semiconductors (Beijing Science Press) p76 (in Chinese)
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