Sensing performance of two-dimensional WTe<sub>2</sub>-based gas sensors

Ai Wen; Hu Xiao-Hui; Pan Lin; Chen Chang-Chun; Wang Yi-Feng; Shen Xiao-Dong

doi:10.7498/aps.68.20190642

Abstract

Since the discovery of graphene, graphene-based gas sensors have been widely studied, but the inherent zero band gap of graphene limits the response sensitivity of gas sensors. Transition metal dichalcogenides (TMDs) are ideal materials for designing nanoscaled highly-sensitive gas sensors due to their moderate band gaps, large surface-to-volume ratios and high carrier mobilities. Tungsten ditelluride (WTe₂), as an important member of TMDs family, has outstanding advantages such as high specific surface area, excellent selectivity, and fast response. The WTe₂ has quite a high carrier mobility and thus can provide a great response speed for gas sensor compared with graphene, which motivates us to further explore WTe₂ as a promising sensing material. Recent studies have reported that monolayered and multilayered WTe₂ films have been successfully synthesized, and the precise control of the number of atomic layers of monolayered WTe₂ has been achieved. In this work, by density functional theory calculation, we examine the most stable adsorption configuration, adsorption energy, charge transfer, electrical and magnetic properties for each of the gas molecules (CO, CO₂, NH₃, NO and NO₂) adsorbed on WTe₂ monolayer. The results show that all the adsorptions of these gas molecules are physical adsorptions, and the adsorption energy of nitrogen-based gas is smaller than that of carbon-based gas, indicating that WTe₂ is more sensitive to the adsorption of N-based gas molecules. The adsorption of NH₃ behaves as a charge donor with electron obtained from WTe₂ monolayer. The adsorption of CO, CO₂, NO, and NO₂ are charge acceptors, which accept charges from the WTe₂ monolayer. Moreover, compared with the adsorption of CO, CO₂ and NH₃ gas molecules, the adsorption of NO and NO₂ gas molecules introduce impurity states near the Fermi level, which are mainly contributed by the N p orbital and O p orbital. In addition, the adsorption of NO and NO₂ induce magnetic moments of 0.99 μ_B and 0.80 μ_B, respectively. The results obtained in this work not only conduce to further understanding the charge transfer mechanism of gas molecules adsorbed on WTe₂ monolayer, but also indicate the promising prospects of developing WTe₂-based ultra-sensitivity gas sensing nanodevices.

Keywords:

Authors and contacts

1.
College of Materials Science and Engineering, Nanjing Tech University, Nanjing 211816, China
2.
Jiangsu Collaborative Innovation Center for Advanced Inorganic Function Composites, Nanjing Tech University, Nanjing 211816, China

Corresponding author: Hu Xiao-Hui, xiaohui.hu@njtech.edu.cn

Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 11604047, 51672127), the Natural Science Foundation of Jiangsu Province, China (Grant No. BK20160694), and the Priority Academic Program Development of Jiangsu Higher Education Institutions (PAPD), China

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References

[1]	Kong J, Franklin NR, Zhou C 2000 Science 287 622 Google Scholar
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Cited By

图 1 (a) 四个不同的吸附位点示意图; (b) CO, (c) CO₂, (d) NH₃, (e) NO和(f) NO₂吸附在单层WTe₂表面最稳定构型的俯视图和侧视图; 吸附距离d的定义如 (b) 所示

Figure 1. (a) Schematic diagram of four different adsorption sites; the top view and side view of the most favorable configurations of monolayer WTe₂ with (b) CO, (c) CO₂, (d) NH₃, (e) NO, and (f) NO₂ adsorption; the definition of adsorption distance d is shown in (b).

DownLoad: Full-Size Img PowerPoint

图 2 CO, CO₂, NH₃, NO, NO₂气体分子与单层WTe₂之间的吸附距离和吸附能

Figure 2. Adsorption distance and adsorption energy for CO, CO₂, NH₃, NO, and NO₂ on WTe₂ monolayer.

DownLoad: Full-Size Img PowerPoint

图 3 (a) CO, (b) CO₂, (c) NH₃, (d) NO和 (e) NO₂气体分子与单层WTe₂之间的差分电荷密度. 等值面取6.0 × 10^–4 e/Å³, 电子积累(损耗)分别用黄色(蓝色)表示, 同时标注了电荷转移的方向(用箭头表示)和电荷转移量

Figure 3. The charge difference between WTe₂ monolayer and gas molecules for (a) CO, (b) CO₂, (c) NH₃, (d) NO and (e) NO₂. The isosurface is taken as 6.0 × 10^–4 e/Å³. The electron accumulation (depletion) is indicated by yellow (blue) color. The direction (indicated by an arrow) and value of the charge transfer are shown.

DownLoad: Full-Size Img PowerPoint

图 4 (a) 本征WTe₂的能带结构图; (b) CO, (c) CO₂和 (d) NH₃吸附在单层WTe₂表面的能带结构图; (e), (f) NO和 (g), (h) NO₂吸附在单层WTe₂表面的能带结构图. 其中蓝线和红线分别表示自旋向上和自旋向下的能带结构, 橄榄色的点线表示吸附气体分子的投影能带结构

Figure 4. (a) The band structure of pristine WTe₂; band structure of (b) CO, (c) CO₂ and (d) NH₃ adsorbed on WTe₂ monolayer; band structure of (e), (f) NO and (g), (h) NO₂ adsorbed on WTe₂ monolayer, the blue and red lines represent the band structure of spin-up and spin-down, respectively. The olive dots represent the projected band structure of the adsorbed gas molecules.

DownLoad: Full-Size Img PowerPoint

图 5 (a) CO, (b) CO₂, (c) NH₃, (d) NO和 (e) NO₂分别吸附在单层WTe₂上的分态密度图; (f) NO和 (g) NO₂吸附在WTe₂表面的自旋密度分布图

Figure 5. The density state of (a) CO, (b) CO₂, (c) NH₃, (d) NO and (e) NO₂ adsorbed on WTe₂ monolayer, respectively. The spin density distribution of (f) NO and (g) NO₂ adsorbed on WTe₂ monolayer

DownLoad: Full-Size Img PowerPoint

[1]	Kong J, Franklin NR, Zhou C 2000 Science 287 622 Google Scholar
[2]	Abbas A N, Liu B, Chen L, Ma Y, Cong S, Aroonyadet N, Köpf M, Nilges T, Zhou C 2015 ACS Nano 9 5618 Google Scholar
[3]	Yang A, Wang D, Wang X, Zhang D, Koratkar N, Rong M 2018 Nano Today 20 13 Google Scholar
[4]	Liu X, Ma T, Pinna N, Zhang J 2017 Adv. Funct. Mater. 27 1702168 Google Scholar
[5]	Ko K Y, Park K, Lee S, Kim Y, Woo W J, Kim D, Song J G, Park J, Kim H 2018 Acs Appl. Mater. Interfaces 10 23910 Google Scholar
[6]	Ko K Y, Song J G, Kim Y, Choi T, Shin S, Lee C W, Lee K, Koo J, Lee H, Kim J, Lee T, Park J, Kim H 2016 ACS Nano 10 9287 Google Scholar
[7]	Ma Y, Kou L, Li X, Dai Y, Heine T 2016 Phys. Rev. B 93 035442 Google Scholar
[8]	Hu Z, Wu Z, Han C, He J, Ni Z, Chen W 2018 Chem. Soc. Rev. 47 3100 Google Scholar
[9]	Zhao Y, Qiao J, Yu Z, Yu P, Xu K, Lau S P, Zhou W, Wang X, Ji W, Chai Y 2017 Adv. Mater. 29 1604230 Google Scholar
[10]	Bandurin D A, Tyurnina A V, Geliang L Y, Mishchenko A, Zólyomi V, Morozov S V, et al. 2017 Nat. Nanotechnol. 12 223 Google Scholar
[11]	Zhang S, Guo S, Chen Z, Wang Y, Gao H, Gomez-Herrero J, Ares P, Zamora F, Zhu Z, Zeng H 2018 Chem. Soc. Rev. 47 982 Google Scholar
[12]	Zhang S, Xie M, Li F, Yan Z, Li Y, Kan E, Liu W, Chen Z, Zeng H 2016 Angew. Chem. Int. Ed. 55 1666 Google Scholar
[13]	Perkins F K, Friedman A L, Cobas E, Campbell P M, Jernigan G G, Jonker B T 2013 Nano Lett. 13 668 Google Scholar
[14]	Novoselov K S, Geim A K, Morozov S V, Jiang D, Zhang Y, Dubonos S V, Grigorieva I V, Firsov A A 2004 Science 306 666 Google Scholar
[15]	Yuan W, Shi G 2013 J. Mater. Chem. A 1 10078 Google Scholar
[16]	Mousavi H 2011 Commun. Theor. Phys. 56 373 Google Scholar
[17]	Tang X, Du A, Kou L 2018 Wiley Interdiscip. Rev.: Comput. Mol. Sci. 8 e1361 Google Scholar
[18]	Kuc A, Heine T, Kis A 2015 MRS Bull. 40 577 Google Scholar
[19]	Zhou L, Kou L, Sun Y, Felser C, Hu F, Shan G, Smith S C, Yan B, Frauenheim T 2015 Nano Lett. 15 7867 Google Scholar
[20]	Kou L, Du A, Chen C, Frauenheim T 2014 Nanoscale 6 5156 Google Scholar
[21]	Huang Y, Guo J, Kang Y, Ai Y, Li C M 2015 Nanoscale 7 19358 Google Scholar
[22]	Xie T, Xie G, Su Y, Hongfei D, Ye Z, Jiang Y 2016 Nanotechnol. 27 065502 Google Scholar
[23]	Rao C N, Gopalakrishnan K, Maitra U 2015 ACS Appl. Mater. Interfaces 7 7809 Google Scholar
[24]	Liu P F, Zhou L, Frauenheimc T, Wu L M 2016 Nanoscale 8 4915 Google Scholar
[25]	Late D J, Huang Y K, Liu B, Acharya J, Shirodkar S N, Luo J, Yan A, Charles D, Waghmare U V, Dravid V P 2013 ACS Nano 7 4879 Google Scholar
[26]	Lee K, Gatensby R, McEvoy N, Hallam T, Duesberg G S 2013 Adv. Mater. 25 6699 Google Scholar
[27]	Yao Y, Tolentino L, Yang Z, Song X, Zhang W, Chen Y, Wong C P 2013 Adv. Funct. Mater. 23 3577 Google Scholar
[28]	Giri A, Yang H, Jang W, Kwak J, Thiyagarajan K, Pal M, Lee D, Singh R, Kim C, Cho K 2018 Chem. Mater. 30 2463 Google Scholar
[29]	Kresse G, Furthmüller J 1996 Phys. Rev. B 54 11169 Google Scholar
[30]	Kresse G, Furthmüller J 1996 Comput. Mater. Sci. 6 15 Google Scholar
[31]	Blöchl P E 1994 Phys. Rev. B 50 17953 Google Scholar
[32]	Kresse G, Joubert D 1999 Phys. Rev. B 59 1758
[33]	Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865 Google Scholar
[34]	Grimme S 2006 J. Comput. Chem. 27 1787 Google Scholar
[35]	Bučko T, Hafner J, Lebègue S, Ángyán J G 2010 J. Phys. Chem. A 114 11814 Google Scholar
[36]	Yue Q, Shao Z, Chang S, Li J 2013 Nanoscale Res. Lett. 8 425 Google Scholar
[37]	Henkelman G, Arnaldsson A, Jónsson H 2006 Comput. Mater. Sci. 36 354 Google Scholar
[38]	Ding Y, Wang Y, Ni J, Shi L, Shi S, Tang W 2011 Physica B 406 2254 Google Scholar
[39]	Kang J, Tongay S, Zhou J, Li J, Wu J 2013 Appl. Phys. Lett. 102 012111 Google Scholar
[40]	Hu X, Kou L, Sun L 2016 Sci. Rep. 6 31122 Google Scholar
[41]	Hu X, Wang Y, Shen X, Krasheninnikov A V, Sun L, Chen Z 2018 2D Mater. 5 031012 Google Scholar
[42]	Leenaerts O, Partoens B, Peeters F M 2008 Phys. Rev. B 77 125416 Google Scholar

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Sensing performance of two-dimensional WTe₂-based gas sensors

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Corresponding author: Hu Xiao-Hui, xiaohui.hu@njtech.edu.cn

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Sensing performance of two-dimensional WTe2-based gas sensors

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Corresponding author: Hu Xiao-Hui, xiaohui.hu@njtech.edu.cn

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Sensing performance of two-dimensional WTe₂-based gas sensors