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Journal of Computational Electronics
Erschienen in: Journal of Computational Electronics 3/2019

03.06.2019

First-principles study of molecule adsorption on Ni-decorated monolayer MoS2

verfasst von: Maryam Barzegar, Masoud Berahman, Reza Asgari

Erschienen in: Journal of Computational Electronics | Ausgabe 3/2019

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Abstract

The interactions between four different gas molecules (methanol, o-xylene, p-xylene and m-xylene) and Ni-decorated monolayer MoS2 were investigated by means of density functional computations to exploit its potential application as a gas sensor. The electronic properties of the Ni-decorated monolayer MoS2 and gas molecule (adsorbent–adsorbate properties) strongly depend on the Ni-decorated monolayer MoS2 structure and the molecular configuration of the adsorbate. The adsorption properties of volatile organic compound (VOC) molecules on Ni-decorated MoS2 has been studied taking into account the parameters such as adsorption energy, energy bandgap, density of states, and Mulliken charge transfer. All three xylene isomers showed considerably stronger adsorption on the Ni-decorated monolayer MoS2 than the methanol. Among them, p-xylene was found to have the highest adsorption energy and charge transfer value in interaction with the Ni-decorated monolayer MoS2. The adsorption energy shows a significant improvement after nickel decoration for xylene adsorption. Therefore, the adsorption of xylene vapor on Ni-decorated monolayer MoS2 was found to be favorable comparing to other VOC molecules.
Vorheriger Artikel A computationally efficient hybrid approach based on artificial neural networks and the wavelet transform for quantum simulations of graphene nanoribbon FETs
Nächster Artikel Widely tunable electronic properties in graphene/two-dimensional silicon carbide van der Waals heterostructures

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Literatur
1.
Bhimanapati, G., Lin, Z., Meunier, V., Jung, Y., Cha, J., Das, S., Xiao, D., Son, Y., Strano, M., Cooper, V., Liang, L.: Recent advances in two-dimensional materials beyond graphene. ACS Nano 9(12), 11509–11539 (2015)CrossRef
2.
Miró, P., Audiffred, M., Heine, T.: An atlas of two-dimensional materials. Chem. Soc. Rev. 43(18), 6537–6554 (2014)CrossRef
3.
Zhang, C., Kc, S., Nie, Y., Liang, C., Vandenberghe, W., Longo, R., Zheng, Y., Kong, F., Hong, S., Wallace, R., Cho, K.: Charge mediated reversible metal–insulator transition in monolayer MoTe2 and WxMo1–xTe2 alloy. ACS Nano 10(8), 7370–7375 (2016)CrossRef
4.
Wang, S., Ren, C., Tian, H., Yu, J., Sun, M.: MoS2/ZnO van der Waals heterostructure as a high-efficiency water splitting photocatalyst: a first-principles study. Phys. Chem. Chem. Phys. 20(19), 13394–13399 (2018)CrossRef
5.
Laturia, A., de Put, M.L.V., Vandenberghe, W.G.: Dielectric properties of hexagonal boron nitride and transition metal dichalcogenides: from monolayer to bulk. NPJ 2D Mater. Appl. 6, 2 (2018)
6.
Li, S., Sun, M., Chou, J., Wei, J., Xing, H., Hu, A.: First-principles calculations of the electronic properties of SiC-based bilayer and trilayer heterostructures. Phys. Chem. Chem. Phys. 20(38), 24726–24734 (2018)CrossRef
7.
Wang, S., Tian, H., Ren, C., Yu, J., Sun, M.: Electronic and optical properties of heterostructures based on transition metal dichalcogenides and graphene-like zinc oxide. Sci. Rep. 8(1), 12009 (2018)CrossRef
8.
Ren, K., Sun, M.L., Luo, Y., Wang, S., Yu, J., Tang, W.: First-principle study of electronic and optical properties of two-dimensional materials-based heterostructures based on transition metal dichalcogenides and boron phosphide. Appl. Surf. Sci. 476, 70–75 (2019)CrossRef
9.
Luo, Y., Wang, S., Ren, K., Chou, J., Yu, J., Sun, Z., Sun, M.: Transition-metal dichalcogenides/Mg(OH)2 van der Waals heterostructures as promising water-splitting photocatalysts: a first-principles study. Phys. Chem. Chem. Phys. 21(4), 1791–1796 (2019)CrossRef
10.
Schmidt, H., Wang, S., Chu, L.T.M.K.R., Zhao, W., Castro Neto, A., Martin, J., Adam, S., Özyilmaz, B., Eda, G.: Transport properties of monolayer MoS2 grown by chemical vapor deposition. Nano Lett. 14(4), 1909–1913 (2014)CrossRef
11.
Mak, K., Lee, C., Hone, J., Shan, J., Heinz, T.: Atomically thin MoS2: a new direct-gap semiconductor. Phys. Rev. Lett. 105(13), 136805 (2010)CrossRef
12.
Butler, S., Hollen, S., Cao, L., Cui, Y., Gupta, J., Gutiérrez, H., Heinz, T., Hong, S., Huang, J., Ismach, A., Johnston-Halperin, E.: Progress, challenges, and opportunities in two-dimensional materials beyond graphene. ACS Nano 7(4), 2898–2926 (2013)CrossRef
13.
Briggs, N., Subramanian, S., Lin, Z., Li, X., Zhang, X., Zhang, K., Xiao, K., Geohegan, D.B., Wallace, R., Chen, L.Q., Terrones, M., Ebrahimi, A., Das, S., Redwing, J., Hinkle, C.L., Momeni, K., Van, A.: A roadmap for electronic grade 2-dimensional materials. 2D Mater 6, 022001 (2018)CrossRef
14.
Radisavljevic, B., Radenovic, A., Brivio, J., Giacometti, I., Kis, A.: Single-layer MoS2 transistors. Nat. Nanotechnol. 6(3), 147 (2011)CrossRef
15.
Barzegar, M., Berahman, M., Irajizad, A.: Sensing behavior of flower-shaped MoS2 nanoflakes: case study with methanol and xylene.”. Beilstein J. Nanotechnol. 9(1), 608–615 (2018)CrossRef
16.
Ghatak, S., Pal, A., Ghosh, A.: Nature of electronic states in atomically thin MoS2 field-effect transistors. ACS Nano 5(10), 7707–7712 (2011)CrossRef
17.
Barzegar, M., Tudu, B.: Two-dimensional materials for gas sensors: from first discovery to future possibilities. Surf. Innov. 6(4–5), 205–230 (2018)CrossRef
18.
Jiang, J.F.: Graphene versus MoS2: a short review. Front. Phys. 10(3), 287–302 (2015)CrossRef
19.
Enyashin, A., Seifert, G.: Electronic properties of MoS2 monolayer and related structures. Haнocиcтeмы: физикa, xимия, мaтeмaтикa 5(4), 517–539 (2014)
20.
Kumar, A., Ahluwalia, P.: Electronic structure of transition metal dichalcogenides monolayers 1H-MX2 (M = Mo, W; X = S, Se, Te) from ab initio theory: new direct band gap semiconductors. Eur. Phys. J. B 85(6), 186 (2012)CrossRef
21.
Wang, Q., Kalantar-Zadeh, K., Kis, A., Coleman, J., Strano, M.: Electronics and optoelectronics of two-dimensional transition metal dichalcogenides. Nat. Nanotechnol. 7(11), 699 (2012)CrossRef
22.
Nagarajan, V., Chandiramouli, R.: Adsorption studies of alcohol molecules on monolayer MoS2 nanosheet—a first-principles insights. Appl. Surf. Sci. 413, 109–117 (2017)CrossRef
23.
Samnakay, R., Jiang, C., Shur, R.S.M., Balandin, A.: Selective chemical vapor sensing with few-layer MoS2 thin-film transistors: comparison with graphene devices. Appl. Phys. Lett. 106(2), 023115 (2015)CrossRef
24.
Dwivedi, P., Das, S., Dhanekar, S.: Wafer-scale synthesized MoS2/porous silicon nanostructures for efficient and selective ethanol sensing at room temperature. ACS Appl. Mater. Interfaces. 9(24), 21017–21024 (2017)CrossRef
25.
Cantalini, C., Giancaterini, L., Donarelli, M., Santucci, S., Ottaviano, L.: NO2 response to few-layers MoS2. In: P2.8 sensors based on new materials, 14th International Meeting on Chemical Sensors - IMCS 2012, 20–23 May 2012, pp. 1656–1659. Nürnberg/Nuremberg, Germany (2012). https://​doi.​org/​10.​5162/​IMCS2012/​P2.​8.​4.
26.
Liu, G., Rumyantsev, S., Jiang, C., Shur, M., Balandin, A.: Selective gas sensing with h-BN Capped MoS2 heterostructure thin-film transistors. IEEE Electron Dev. Lett. 36(11), 1202–1204 (2015)CrossRef
27.
Kim, J., Yoo, H., Choi, H., Jung, H.: Tunable volatile organic compounds sensor by using thiolated ligand conjugation on MoS2. Nano Lett. 14(10), 5941–5947 (2014)CrossRef
28.
Zhao, P., Tang, Y., Mao, J., Chen, Y., Song, H., Wang, J., Song, Y., Liang, Y., Zhang, X.: One-dimensional MoS2–decorated TiO2 nanotube gas sensors for efficient alcohol sensing. J. Alloys Compd. 674, 252–258 (2016)CrossRef
29.
Yan, H., Song, P., Zhang, S., Yang, Z., Wang, Q.: Dispersed SnO2 nanoparticles on MoS2 nanosheets for superior gas-sensing performances to ethanol. RSC Adv. 5(97), 79593–79599 (2015)CrossRef
30.
Perkins, F., Friedman, A., Cobas, E., Campbell, P., Jernigan, G., Jonker, B.: Chemical vapor sensing with monolayer MoS2. Nano Lett. 13(2), 668–673 (2013)CrossRef
31.
Someya, T., Dodabalapur, A., Huang, J., See, K., Katz, H.: Chemical and physical sensing by organic field-effect transistors and related devices. Adv. Mater. 22(34), 3799–3811 (2010)CrossRef
32.
Li, W., Xu, H., Zhai, T., Yu, H., Chen, Z., Qiu, Z., Song, X., Wang, J., Cao, B.: Enhanced triethylamine sensing properties by designing Au@SnO2/MoS2 nanostructure directly on alumina tubes. Sens. Actuators B Chem. 253, 97–107 (2017)CrossRef
33.
Sun, M., Ren, Q., Zhao, Y., Chou, J., Yu, J., Tang, W.: Electronic and magnetic properties of 4d series transition metal substituted graphene: a first-principles study. Carbon 120, 265–273 (2017)CrossRef
34.
Luo, Y., Wang, S., Li, S., Sun, Z., Yu, J., Tang, W., Sun, M.: Transition metal doped puckered arsenene: magnetic properties and potential as a catalyst. Physica E 108, 153–159 (2019)CrossRef
35.
Cui, Z., Ke, X., Li, E., Liu, T.: Electronic and optical properties of titanium-doped GaN nanowires. Mater. Des. 96, 409–415 (2016)CrossRef
36.
Sun, M., Ren, Q., Wang, S., Zhang, Y., Du, Y., Yu, J., Tang, W.: Magnetism in transition-metal-doped germanene: a first-principles study. Comput. Mater. Sci. 118, 112–116 (2016)CrossRef
37.
Sun, M., Chou, J., Gao, J., Cheng, Y., Hu, A., Tang, W., Zhang, G.: Exceptional optical absorption of buckled arsenene covering a broad spectral range by molecular doping. ACS Omega 3(8), 8514–8520 (2018)CrossRef
38.
39.
Lundström, K., Shivaraman, M., Svensson, C.: A hydrogen-sensitive Pd-gate MOS transistor. J. Appl. Phys. 46(9), 3876–3881 (1975)CrossRef
40.
Wilson, A., Baietto, M.: Applications and advances in electronic-nose technologies. Sensors 9(7), 5099–5148 (2009)CrossRef
41.
Buck, T., Allen, F., Dalton, J.: Detection of chemical species by surface effects on metals and semiconductors. Bell Telephone Laboratories (1965)
42.
Gavazza dos Santos, S., Amâncio Varesche, M., Zaiat, M., Foresti, E.: Comparison of methanol, ethanol, and methane as electron donors for denitrification. Environ. Eng. Sci. 21(3), 313–320 (2004)CrossRef
43.
Cheng, F., Chen, J., Gou, X.: MoS2–Ni nanocomposites as catalysts for hydrodesulfurization of thiophene and thiophene derivatives. Adv. Mater. 18(19), 2561–2564 (2006)CrossRef
44.
Pinilla, J., Purón, H., Torres, D., De Llobet, S., Moliner, R., Suelves, I., Millan, M.: Carbon nanofibres coated with Ni decorated MoS2 nanosheets as catalyst for vacuum residue hydroprocessing. Appl. Catal. B 148, 357–365 (2014)CrossRef
45.
Zhao, R.W.T., Zhao, M., Xia, C., Zhao, X., An, Y., Dai, X.: A theoretical simulation of small-molecules sensing on an S-vacancy SnS2 monolayer. Phys. Chem. Chem. Phys. 19(16), 10470–10480 (2017)CrossRef
46.
Akdim, B., Pachter, R., Mou, S.: Theoretical analysis of the combined effects of sulfur vacancies and analyte adsorption on the electronic properties of single-layer MoS2. Nanotechnology 27(18), 185701 (2016)CrossRef
47.
Zhang, Y., Chen, Y., Zhou, K., Liu, C., Zeng, J., Zhang, H., Peng, Y.: Improving gas sensing properties of graphene by introducing dopants and defects: a first-principles study. Nanotechnology 20(18), 185504 (2009)CrossRef
48.
Yang, S., He, J., Zhou, P., Sun, L.: Magnetic control of single transition metal doped MoS2 through H/F chemical decoration. J. Magn. Magn. Mater. 422, 243–248 (2017)CrossRef
49.
Soler, J., Artacho, E., Gale, J., García, A., Junquera, J., Ordejón, P., Sánchez-Portal, D.: The SIESTA method for ab initio order-N materials simulation. J. Phys.: Condens. Matter 14(11), 2745 (2002)
50.
Perdew, J., Burke, K., Ernzerhof, M.: Perdew, Burke, and Ernzerhof reply. Phys. Rev. Lett. 80(4), 891 (1998)CrossRef
51.
Perdew, J., Chevary, J., Vosko, S., Jackson, K., Pederson, M., Singh, D., Fiolhais, C.: Atoms, molecules, solids, and surfaces: applications of the generalized gradient approximation for exchange and correlation. Phys. Rev. B 46(11), 6671 (1992)CrossRef
52.
Lebegue, S., Eriksson, O.: Electronic structure of two-dimensional crystals from ab initio theory. Phys. Rev. B 79(11), 115409 (2009)CrossRef
53.
Ataca, C., Ciraci, S.: Functionalization of single-layer MoS2 honeycomb structures. J. Phys. Chem. C 115(27), 13303–13311 (2011)CrossRef
54.
Nagarajan, V., Chandiramouli, R.: Electronic transport properties and CO adsorption characteristics on TiO2 molecular device—a first-principles study. Microelectron. Eng. 162, 51–56 (2016)CrossRef
55.
Andersson, M., Ljung, P., Mattsson, M., Löfdahl, M., Spetz, A.: Investigations on the possibilities of a MISiCFET sensor system for OBD and combustion control utilizing different catalytic gate materials. Top. Catal. 30(1–4), 365–368 (2004)CrossRef
56.
Kadantsev, E., Hawrylak, P.: Electronic structure of a single MoS2 monolayer. Solid State Commun. 152(10), 909–913 (2012)CrossRef
57.
Li, T., Galli, G.: Electronic properties of MoS2 nanoparticles. J. Phys. Chem. C 111(44), 16192–16196 (2007)CrossRef
58.
Ko, T., Jian, S., Huang, C., Lin, D.: Optical and transport properties of Ni-doped MoS2. In: Compound Semiconductor Week (CSW)[Includes 28th International Conference on Indium Phosphide and Related Materials (IPRM) and 43rd International Symposium on Compound Semiconductors (ISCS), p. 1 (2016)
59.
Mulliken, R.: Electronic population analysis on LCAO–MO molecular wave functions. J. Chem. Phys. 23(10), 1833–1840 (1955)CrossRef
60.
Beheshtian, J., Peyghan, A., Bagheri, Z.: Ab initio study of NH3 and H2O adsorption on pristine and Na-doped MgO nanotubes. Struct. Chem. 24(1), 165–170 (2013)CrossRef
61.
Hai, Q., Wenhao, L., Xiaoxing, W., Wei, C., Jun, D.: H2S and SO2 adsorption on Pt–MoS2 adsorbent for partial discharge elimination: a DFT study. Results Phys. 12, 107–112 (2019)CrossRef
62.
Mirzaei, A., Kim, J.H., Kim, H.W., Kim, S.S.: Resistive-based gas sensors for detection of benzene, toluene and xylene (BTX) gases: a review. J. Mater. Chem. C 6, 4342 (2018)CrossRef
63.
Kim, T.-H., Kwak, C.-H., Lee, J.-H.: NiO/NiWO4 composite yolk-shell spheres with nanoscale NiO outer layer for ultrasensitive and selective detection of subppm-level p-xylene. ACS Appl. Mater. Interfaces. 9, 32034–32043 (2017)CrossRef
64.
Woo, H.-S., Kwak, C.-H., Chung, J.-H., Lee, J.-H.: Highly selective and sensitive xylene sensors using Ni-doped branched ZnO nanowire networks. Sens. Actuators, B 216, 358–366 (2015)CrossRef
Metadaten
Titel
First-principles study of molecule adsorption on Ni-decorated monolayer MoS2
verfasst von
Maryam Barzegar
Masoud Berahman
Reza Asgari
Publikationsdatum
03.06.2019
Verlag
Springer US
Erschienen in
Journal of Computational Electronics / Ausgabe 3/2019
Print ISSN: 1569-8025
Elektronische ISSN: 1572-8137
DOI
https://doi.org/10.1007/s10825-019-01359-7

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