Tunable electronic structure and optical properties of BlueP/X Te2 (X = Mo, W) van der Waals heterostructures by strain

Xing Hai-Ying; Zheng Zhi-Jian; Zhang Zi-Han; Wu Wen-Jing; Guo Zhi-Ying

doi:10.7498/aps.70.20201728

Abstract

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

Authors and contacts

1.
School of Electronics and Information Engineering, Tiangong University, Tianjin 300387, China
2.
Beijing Synchrotron Radiation Facility, Institute of High Energy Physics, China Academy of Sciences, Beijing 100049, China
3.
Engineering Research Center of High Power Solid State Lighting Application System, Tianjin 300387, China

Corresponding author: Xing Hai-Ying, hyxingmail@126.com ; Guo Zhi-Ying, zyguo@ihep.ac.cn

Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 11475212, 11505211, 61204008)

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References

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Cited By

图 1 单层BlueP与X Te₂的能带结构图和态密度图　(a) BlueP; (b) MoTe₂; (c) WTe₂

Figure 1. Energy band structures and density of states of BlueP and X Te₂ monolayer: (a) BlueP; (b) MoTe₂; (c) WTe₂.

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图 2 BlueP/X Te₂异质结模型的侧视图和俯视图　(a), (b), (c) BlueP/MoTe₂; (d), (e), (f) BlueP/WTe₂

Figure 2. Side and top view of BlueP/X Te₂ van der Waals heterostructures: (a), (b), (c) BlueP/MoTe₂; (d), (e), (f) BlueP/WTe₂

DownLoad: Full-Size Img PowerPoint

图 3 BlueP/X Te₂异质结结合能E_b随层间距d₀的变化　(a) BlueP/MoTe₂; (b) BlueP/WTe₂

Figure 3. Binding energy of the BlueP/X Te₂ van der Waals heterostructures as a function of the distance d₀ between the BlueP and X Te₂ monolayers: (a) BlueP/MoTe₂; (b) BlueP/WTe₂.

DownLoad: Full-Size Img PowerPoint

图 4 BlueP/X Te₂异质结能带结构、分态密度、能带排列及异质结中CBM和VBM分解电荷密度图　(a)−(d) BlueP/MoTe₂; (e)−(h) BlueP/WTe₂

Figure 4. Energy band structures, partial density of states (PDOS), band alignment and the band decomposed charge density of CBM and VBM in heterostructures: (a)−(d) BlueP/MoTe₂; (e)−(h) BlueP/WTe₂.

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图 5 BlueP/X Te₂异质结体系总能与双轴应变关系图

Figure 5. Total energy of the BlueP/X Te₂ van der Waals heterostructures as a function of the biaxial strain ε

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图 6 施加不同应力下(a) BlueP/MoTe₂和(b) BlueP/WTe₂异质结能带图, 其中ε > 0 (ε < 0)表示体系施加拉伸(压缩)应力

Figure 6. Energy band structures under different biaxial strains for (a) BlueP/MoTe₂ and (b) BlueP/WTe₂, where $ \varepsilon >0\;(\varepsilon <0) $ represents the tensile strain (compressive 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

Figure 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).

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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

Figure 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).

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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%

Figure 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.

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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 E_g, lattice mismatch σ of BlueP, MoTe₂ and WTe₂ monolayers and BlueP/X Te₂heterostructures, and interlayer distance d₀ of BlueP/X Te₂heterostructures.

a/Å E_g/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

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[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 Google Scholar
[13]	Zandt T, Dwelk H, Janowitz C, Manzke R 2007 J. Alloys Compd. 442 216 Google Scholar
[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
[16]	Qiao H, Huang Z Y, Liu S Y, Liu Y D, Li J 2018 Ceram. Int. 44 21205 Google Scholar
[17]	Muechler L, Alexandradinata A, Neupert T, Car R 2016 Phys. Rev. X 6 041069
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[20]	Zhang J L, Zhao S, Han C, Wang Z, Zhong S, Sun S, Guo R, Zhou X, Gu C, Yuan K 2016 Nano Lett. 16 4903 Google Scholar
[21]	Zhu Z, Tomanek D 2014 Phys. Rev. Lett. 112 176802 Google Scholar
[22]	Xiao J, Long M, Zhang X, Ouyang J, Xu H, Gao Y 2015 Sci. Rep. 5 09961 Google Scholar
[23]	Zhang K, Zhang T, Cheng G, Li T, Wang S, Wei W, Zhou X, Yu W, Sun Y, Wang P 2016 ACS Nano. 10 3852 Google Scholar
[24]	Wu E, Xie Y, Liu Q, Hu X, Liu J, Zhang D, Zhou C 2019 ACS Nano. 13 5430 Google Scholar
[25]	Le H, Li J 2016 Appl. Phys. Lett. 108 083101 Google Scholar
[26]	Li H, Li D, Luo H 2020 Phys. Status Solidi 257 2000006 Google Scholar
[27]	Li H, Cui Y, Li W, Ye L, Mu L 2020 Appl. Phys. A 126 92 Google Scholar
[28]	You B, Wang X, Zheng Z, Mi W 2016 Phys. Chem. Chem. Phys. 18 7381 Google Scholar
[29]	Sun M, Chou J P, Yu J, Tang W 2017 Phys. Chem. Chem. Phys. 19 17324 Google Scholar
[30]	Zhu J, Zhang J, Hao Y 2016 Jpn. J Appl. Phys. 55 080306 Google Scholar
[31]	Bernardi M, Palummo M, Grossman J C 2013 Nano. Lett. 13 3664 Google Scholar
[32]	Lopez-Sanchez O, Lembke D, Kayci M, Radenovic A, Kis A 2013 Nat. Nanotechnol. 8 497 Google Scholar
[33]	Mak K F, Shan J 2016 Nature Photon. 10 216 Google Scholar
[34]	Liu G, Xiao D, Yao Y, Xu X, Yao W 2015 Chem. Soc. Rev. 46 2643 Google Scholar
[35]	Duan X, Wang C, Pan A, Yu R, Duan X 2016 CHemInform 47 8859 Google Scholar
[36]	Kumar A, Ahluwalia P K 2012 Eur. Phys. J. B 85 186 Google Scholar
[37]	Terrones H, López-Urías F, Terrones M 2013 Sci. Rep. 3 1549 Google Scholar
[38]	郭丽娟, 胡吉松, 马新国, 项炬 2019 68 097101 Google Scholar Guo L J, Hu J S, Ma X G, Xiang J 2019 Acta Phys. Sin. 68 097101 Google Scholar
[39]	马浩浩, 张显斌, 魏旭艳, 曹佳萌 2020 69 117101 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
[41]	Liu B, Liao Q, Zhang X, Du J, Zhang Y 2019 ACS Nano. 13 9057 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
[45]	Klime Jí, Bowler D R, Michaelides A 2010 J. Phys. Condens. Matter 22 022201 Google Scholar
[46]	Ghosh B, Nahas S, Bhowmick S, Agarwal A 2015 Phys. Rev. B 91 115433 Google Scholar
[47]	Yang J, Lü T, Myint Y W, Pei J, Lu Y 2015 ACS Nano 9 6603 Google Scholar
[48]	Ding Y, Wang Y, Ni J, Shi L, Shi S, Tang W 2011 Physica B 406 2254 Google Scholar
[49]	Pham K D, Phuc H V, Hieu N N, Hoi B D, Nguyen C V 2018 AIP Adv. 29 075207 Google Scholar
[50]	Chen D, Lei X, Wang Y, Zhong S, Liu G, Xu B, Ouyang C 2019 Appl. Surf. Sci. 497 143809 Google Scholar
[51]	Zhang W, Zhang L 2017 Rsc Advances 7 34584 Google Scholar
[52]	Sun M, Chou J P, Yu J, Tang W 2018 Phys. Chem. Chem. Phys. 20 24726 Google Scholar
[53]	Zhang W X, He W H, Zhao J W, He C 2018 J. Solid. State. Chem. 265 257 Google Scholar
[54]	Zhang Z H, Xie Z F, Liu J 2020 Phys. Chem. Chem. Phys. 22 5873 Google Scholar
[55]	何文浩 2019 硕士学位论文 (西安: 长安大学) He W H 2019 M. S. Dissertation (Xi’an: Chang’an University) (in Chinese)
[56]	沈学础 2002 半导体光谱和光学性质 (北京科学出版社) 第76页 Shen X C 2002 Spectra and Optical Properties of Semiconductors (Beijing Science Press) p76 (in Chinese)
[57]	Penn D R 1962 Phys. Rev. 128 2093 Google Scholar

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Vol. 70, Issue 6 - 2021-03-20

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Tunable electronic structure and optical properties of BlueP/X Te₂ (X = Mo, W) van der Waals heterostructures by strain