Adsorption of gas molecules on monolayer MoS2 and effect of applied electric field
Tóm tắt
Using first-principles calculations, we investigate the adsorption of various gas molecules (H2, O2, H2O, NH3, NO, NO2, and CO) on monolayer MoS2. The most stable adsorption configuration, adsorption energy, and charge transfer are obtained. It is shown that all the molecules are weakly adsorbed on the monolayer MoS2 surface and act as charge acceptors for the monolayer, except NH3 which is found to be a charge donor. Furthermore, we show that charge transfer between the adsorbed molecule and MoS2 can be significantly modulated by a perpendicular electric field. Our theoretical results are consistent with the recent experiments and suggest MoS2 as a potential material for gas sensing application.
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Kong J, Franklin NR, Zhou C, Chapline MG, Peng S, Cho K, Dai H: Nanotube molecular wires as chemical sensors. Science 2000, 287(5453):622–625.
Wan Q, Li QH, Chen YJ, Wang TH, He XL, Li JP, Lin CL: Fabrication and ethanol sensing characteristics of ZnO nanowire gas sensors. Appl Phys Lett 2004, 84(18):3654–3656.
Zhang D, Liu Z, Li C, Tang T, Liu X, Han S, Lei B, Zhou C: Detection of NO2 down to ppb levels using individual and multiple In2O3 nanowire devices. Nano Lett 2004, 4(10):1919–1924.
Collins PG, Bradley K, Ishigami M, Zettl A: Extreme oxygen sensitivity of electronic properties of carbon nanotubes. Science 2000, 287(5459):1801–1804.
Peng S, Cho K, Qi P, Dai H: Ab initio study of CNT NO2 gas sensor. Chem Phys Lett 2004, 387(4–6):271–276.
Schedin F, Geim AK, Morozov SV, Hill EW, Blake P, Katsnelson MI, Novoselov KS: Detection of individual gas molecules adsorbed on graphene. Nature Mater 2007, 6: 652–655.
Leenaerts O, Partoens B, Peeters FM: Adsorption of H2O, NH3, CO, NO2, and NO on graphene: a first-principles study. Phys Rev B 2008, 77: 125416.
Wehling TO, Novoselov KS, Morozov SV, Vdovin EE, Katsnelson MI, Geim AK, Lichtenstein AI: Molecular doping of graphene. Nano Lett 2008, 8: 173–177.
Zhang YH, Chen YB, Zhou KG, Liu CH, Zeng J, Zhang HL, Peng Y: Improving gas sensing properties of graphene by introducing dopants and defects: a first-principles study. Nanotechnology 2009, 20(18):185504.
Ao Z, Yang J, Li S, Jiang Q: Enhancement of CO detection in Al doped graphene. Chem Phys Lett 2008, 461: 276–279.
Dai J, Yuan J, Giannozzi P: Gas adsorption on graphene doped with B, N, Al, and S: a theoretical study. Appl Phys Lett 2009, 95(23):232105.
Zhou M, Lu YH, Cai YQ, Zhang C, Feng YP: Adsorption of gas molecules on transition metal embedded graphene: a search for high-performance graphene-based catalysts and gas sensors. Nanotechnology 2011, 22(38):385502.
Wang QH, Kalantar-Zadeh K, Kis A, Coleman JN, Strano MS: Electronics and optoelectronics of two-dimensional transition metal dichalcogenides. Nature Nanotechnol 2012, 7: 699–712.
Chhowalla M, Shin HS, Eda G, Li LJ, Loh KP, Zhang H: The chemistry of two-dimensional layered transition metal dichalcogenide nanosheets. Nature Chem 2013, 5: 263–275.
Song X, Hu J, Zeng H: Two-dimensional semiconductors: recent progress and future perspectives. J Mater Chem C 2013, 1: 2952–2969.
Ataca C, Sahin H, Ciraci S: Stable, single-layer MX2 transition-metal oxides and dichalcogenides in a honeycomb-like structure. J Phys Chem C 2012, 116(16):8983–8999.
Kuc A, Zibouche N, Heine T: Influence of quantum confinement on the electronic structure of the transition metal sulfide TS2. Phys Rev B 2011, 83: 245213.
Yue Q, Chang S, Kang J, Zhang X, Shao Z, Qin S, Li J: Bandgap tuning in armchair MoS2 nanoribbon. J Phys Condens Matter 2012, 24(33):335501.
Mak KF, Lee C, Hone J, Shan J, Heinz TF: Atomically thin MoS2: a new direct-gap semiconductor. Phys Rev Lett 2010, 105: 136805.
Radisavljevic B, Radenovic A, Brivio J, Giacometti V, Kis A: Single-layer MoS2 transistors. Nature Nanotechnol 2011, 6: 147–150.
Radisavljevic B, Whitwick MB, Kis A: Integrated circuits and logic operations based on single-layer MoS2. ACS Nano 2011, 5(12):9934–9938.
Wang H, Yu L, Lee YH, Shi Y, Hsu A, Chin ML, Li LJ, Dubey M, Kong J, Palacios T: Integrated circuits based on bilayer MoS2 transistors. Nano Lett 2012, 12(9):4674–4680.
Lee HS, Min SW, Chang YG, Park MK, Nam T, Kim H, Kim JH, Ryu S, Im S: MoS2 nanosheet phototransistors with thickness-modulated optical energy gap. Nano Lett 2012, 12(7):3695–3700.
Zhang Y, Ye J, Matsuhashi Y, Iwasa Y: Ambipolar MoS2 thin flake transistors. Nano Lett 2012, 12(3):1136–1140.
Yin Z, Li H, Li H, Jiang L, Shi Y, Sun Y, Lu G, Zhang Q, Chen X, Zhang H: Single-layer MoS2 phototransistors. ACS Nano 2012, 6: 74–80.
Li H, Yin Z, He Q, Li H, Huang X, Lu G, Fam DWH, Tok AIY, Zhang Q, Zhang H: Fabrication of single- and multilayer MoS2 film-based field-effect transistors for sensing NO at room temperature. Small 2012, 8: 63–67.
He Q, Zeng Z, Yin Z, Li H, Wu S, Huang X, Zhang H: Fabrication of flexible MoS2 thin-film transistor arrays for practical gas-sensing applications. Small 2012, 8(19):2994–2999.
Kresse G, Furthmüller J: Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys Rev B 1996, 54: 11169–11186.
Monkhorst HJ, Pack JD: Special points for Brillouin-zone integrations. Phys Rev B 1976, 13: 5188–5192.
Henkelman G, Arnaldsson A, Jonsson H: A fast and robust algorithm for Bader decomposition of charge density. Comput Mater Sci 2006, 36(3):354–360.
Tongay S, Zhou J, Ataca C, Liu J, Kang JS, Matthews TS, You L, Li J, Grossman JC, Wu J: Broad-range modulation of light emission in two-dimensional semiconductors by molecular physisorption gating. Nano Lett 2013, 13(6):2831–2836.
Zhao J, Buldum A, Han J, Lu JP: Gas molecule adsorption in carbon nanotubes and nanotube bundles. Nanotechnology 2002, 13(2):195.
Park W, Park J, Jang J, Lee H, Jeong H, Cho K, Hong S, Lee T: Oxygen environmental and passivation effects on molybdenum disulfide field effect transistors. Nanotechnology 2013, 24(9):095202.
Qiu H, Pan L, Yao Z, Li J, Shi Y, Wang X: Electrical characterization of back-gated bi-layer MoS2 field-effect transistors and the effect of ambient on their performances. Appl Phy Lett 2012, 100(12):123104.
Ataca C, Ciraci S: Functionalization of single-layer MoS2 honeycomb structures. J Phys Chem C 2011, 115(27):13303–13311.
Lebègue S, Eriksson O: Electronic structure of two-dimensional crystals from ab initio theory. Phys Rev B 2009, 79: 115409.
Ding Y, Wang Y, Ni J, Shi L, Shi S, Tang W: First principles study of structural, vibrational and electronic properties of graphene-like, MX2 (M=Mo, Nb, W, Ta; X=S, Se, Te) monolayers. Physica B Condens Matter 2011, 406(11):2254–2260.
Ao Z, Li S, Jiang Q: Correlation of the applied electrical field and CO adsorption/desorption behavior on Al-doped graphene. Solid State Commun 2010, 150(13–14):680–683.