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Erschienen in: Journal of Nanoparticle Research 5/2015

01.05.2015 | Research Paper

Suppressing band gap of MoS2 by the incorporation of four- and eight-membered rings

verfasst von: Liyan Zhu, Tingting Zhang

Erschienen in: Journal of Nanoparticle Research | Ausgabe 5/2015

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Abstract

A stable planar allotrope of MoS2, formed by introducing four- and eight-membered rings into its hexagonal network (H468), is identified to be a narrow direct-band-gap semiconductor by first principle calculations, which is remarkably different from the large band gap semiconductor of conventional MoS2 and also the zero band gap allotrope consisting of four- and eight-membered rings (H48) only. The medium-sized direct band gap indicates that H468 would find applications in nanoelectronics and near-infrared optoelectronic devices. Furthermore, the distinctive simulated scanning tunneling microscope images under positive and negative biases might be a unique characteristic for the experimental identification of such an allotrope of MoS2.

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Literatur
Zurück zum Zitat Baroni S, de Gironcoli S, Dal Corso A, Giannozzi P (2001) Phonons and related crystal properties from density-functional perturbation theory. Rev Mod Phys 73:515CrossRef Baroni S, de Gironcoli S, Dal Corso A, Giannozzi P (2001) Phonons and related crystal properties from density-functional perturbation theory. Rev Mod Phys 73:515CrossRef
Zurück zum Zitat Blöchl P (1994) Projector augmented-wave method. Phys Rev B 50:17953CrossRef Blöchl P (1994) Projector augmented-wave method. Phys Rev B 50:17953CrossRef
Zurück zum Zitat Castro Neto A, Guinea F, Peres N, Novoselov K, Geim A (2009) The electronic properties of graphene. Rev Mod Phys 81:109CrossRef Castro Neto A, Guinea F, Peres N, Novoselov K, Geim A (2009) The electronic properties of graphene. Rev Mod Phys 81:109CrossRef
Zurück zum Zitat Crespi V, Benedict L, Cohen M, Louie S (1996) Prediction of a pure-carbon planar covalent metal. Phys Rev B 53:R13303CrossRef Crespi V, Benedict L, Cohen M, Louie S (1996) Prediction of a pure-carbon planar covalent metal. Phys Rev B 53:R13303CrossRef
Zurück zum Zitat Eda G, Yamaguchi H, Voiry D, Fujita T, Chen M, Chhowalla M (2011) Photoluminescence from chemically exfoliated MoS2. Nano Lett 11:5111CrossRef Eda G, Yamaguchi H, Voiry D, Fujita T, Chen M, Chhowalla M (2011) Photoluminescence from chemically exfoliated MoS2. Nano Lett 11:5111CrossRef
Zurück zum Zitat Jang MS, Kim H, Son Y-W, Atwater HA, Goddard WA (2013) Graphene field effect transistor without an energy gap. Proc Natl Acad Sci USA 110:8786CrossRef Jang MS, Kim H, Son Y-W, Atwater HA, Goddard WA (2013) Graphene field effect transistor without an energy gap. Proc Natl Acad Sci USA 110:8786CrossRef
Zurück zum Zitat Kim S, Konar A, Hwang W-S, Lee JH, Lee J, Yang J, Jung C, Kim H, Yoo J-B, Choi J-Y, Jin YW, Lee SY, Jena D, Choi W, Kim K (2012) High-mobility and low-power thin-film transistors based on multilayer MoS2 crystals. Nat Commun 3:1011CrossRef Kim S, Konar A, Hwang W-S, Lee JH, Lee J, Yang J, Jung C, Kim H, Yoo J-B, Choi J-Y, Jin YW, Lee SY, Jena D, Choi W, Kim K (2012) High-mobility and low-power thin-film transistors based on multilayer MoS2 crystals. Nat Commun 3:1011CrossRef
Zurück zum Zitat Kotakoski J, Krasheninnikov AV, Kaiser U, Meyer JC (2011) From point defects in graphene to two-dimensional amorphous carbon. Phys Rev Lett 106:105505CrossRef Kotakoski J, Krasheninnikov AV, Kaiser U, Meyer JC (2011) From point defects in graphene to two-dimensional amorphous carbon. Phys Rev Lett 106:105505CrossRef
Zurück zum Zitat Li W, Guo M, Zhang G, Zhang Y-W (2014) Gapless MoS2 allotrope possessing both massless dirac and heavy fermions. Phys Rev B 89:205402CrossRef Li W, Guo M, Zhang G, Zhang Y-W (2014) Gapless MoS2 allotrope possessing both massless dirac and heavy fermions. Phys Rev B 89:205402CrossRef
Zurück zum Zitat Lisenkov SV, Vinogradov GA, Astakhova TY, Lebedev NG (2005) Nonchiral BN haeckelite nanotubes. J Exp theor Lett 81:346CrossRef Lisenkov SV, Vinogradov GA, Astakhova TY, Lebedev NG (2005) Nonchiral BN haeckelite nanotubes. J Exp theor Lett 81:346CrossRef
Zurück zum Zitat Mak KF, Lee C, Hone J, Shan J, Heinz TF (2010) Atomically thin MoS2: a new direct-gap semiconductor. Phys Rev Lett 105:136805CrossRef Mak KF, Lee C, Hone J, Shan J, Heinz TF (2010) Atomically thin MoS2: a new direct-gap semiconductor. Phys Rev Lett 105:136805CrossRef
Zurück zum Zitat Meric I, Han MY, Young AF, Ozyilmaz B, Kim P, Shepard KL (2008) Current saturation in zero-bandgap, top-gated graphene field-effect transistors. Nat NANO 3:654CrossRef Meric I, Han MY, Young AF, Ozyilmaz B, Kim P, Shepard KL (2008) Current saturation in zero-bandgap, top-gated graphene field-effect transistors. Nat NANO 3:654CrossRef
Zurück zum Zitat Monkhorst H, Pack J (1976) Special points for brillouin-zone integrations. Phys Rev B 13:5188CrossRef Monkhorst H, Pack J (1976) Special points for brillouin-zone integrations. Phys Rev B 13:5188CrossRef
Zurück zum Zitat Muscat J, Wander A, Harrison NM (2001) On the prediction of band gaps from hybrid functional theory. Chem Phys Lett 342:397CrossRef Muscat J, Wander A, Harrison NM (2001) On the prediction of band gaps from hybrid functional theory. Chem Phys Lett 342:397CrossRef
Zurück zum Zitat Najmaei S, Liu Z, Zhou W, Zou X, Shi G, Lei S, Yakobson BI, Idrobo J-C, Ajayan PM, Lou J (2013) Vapour phase growth and grain boundary structure of molybdenum disulphide atomic layers. Nat Mater 12:754CrossRef Najmaei S, Liu Z, Zhou W, Zou X, Shi G, Lei S, Yakobson BI, Idrobo J-C, Ajayan PM, Lou J (2013) Vapour phase growth and grain boundary structure of molybdenum disulphide atomic layers. Nat Mater 12:754CrossRef
Zurück zum Zitat Novoselov KS, Geim AK, Morozov SV, Jiang D, Zhang Y, Dubonos SV, Grigorieva IV, Firsov AA (2004) Electric field effect in atomically thin carbon films. Science 306:666CrossRef Novoselov KS, Geim AK, Morozov SV, Jiang D, Zhang Y, Dubonos SV, Grigorieva IV, Firsov AA (2004) Electric field effect in atomically thin carbon films. Science 306:666CrossRef
Zurück zum Zitat Paolo G, Stefano B, Nicola B, Matteo C, Roberto C, Carlo C, Davide C, Guido LC, Matteo C, Ismaila D, Andrea Dal C, de Stefano G, Stefano F, Guido F, Ralph G, Uwe G, Christos G, Anton K, Michele L, Layla M-S, Nicola M, Francesco M, Riccardo M, Stefano P, Alfredo P, Lorenzo P, Carlo S, Sandro S, Gabriele S, Ari PS, Alexander S, Paolo U, Renata MW (2009) QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials. J Phys Condens Matter 21:395502CrossRef Paolo G, Stefano B, Nicola B, Matteo C, Roberto C, Carlo C, Davide C, Guido LC, Matteo C, Ismaila D, Andrea Dal C, de Stefano G, Stefano F, Guido F, Ralph G, Uwe G, Christos G, Anton K, Michele L, Layla M-S, Nicola M, Francesco M, Riccardo M, Stefano P, Alfredo P, Lorenzo P, Carlo S, Sandro S, Gabriele S, Ari PS, Alexander S, Paolo U, Renata MW (2009) QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials. J Phys Condens Matter 21:395502CrossRef
Zurück zum Zitat Perdew J, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple. Phys Rev Lett 77:3865CrossRef Perdew J, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple. Phys Rev Lett 77:3865CrossRef
Zurück zum Zitat Perera MM, Lin M-W, Chuang H-J, Chamlagain BP, Wang C, Tan X, Cheng MM-C, Tománek D, Zhou Z (2013) Improved carrier mobility in few-layer mos2 field-effect transistors with ionic-liquid gating. ACS Nano 7:4449CrossRef Perera MM, Lin M-W, Chuang H-J, Chamlagain BP, Wang C, Tan X, Cheng MM-C, Tománek D, Zhou Z (2013) Improved carrier mobility in few-layer mos2 field-effect transistors with ionic-liquid gating. ACS Nano 7:4449CrossRef
Zurück zum Zitat Song J-W, Giorgi G, Yamashita K, Hirao K (2013) Communication: singularity-free hybrid functional with a Gaussian-attenuating exact exchange in a plane-wave basis. J Chem Phys 138:241101CrossRef Song J-W, Giorgi G, Yamashita K, Hirao K (2013) Communication: singularity-free hybrid functional with a Gaussian-attenuating exact exchange in a plane-wave basis. J Chem Phys 138:241101CrossRef
Zurück zum Zitat Terrones H, Terrones M (2014) Electronic and vibrational properties of defective transition metal dichalcogenide haeckelites: new 2D semi-metallic systems. 2D Mater 1:011003CrossRef Terrones H, Terrones M (2014) Electronic and vibrational properties of defective transition metal dichalcogenide haeckelites: new 2D semi-metallic systems. 2D Mater 1:011003CrossRef
Zurück zum Zitat Terrones H, Terrones M, Hernández E, Grobert N, Charlier JC, Ajayan P (2000) New metallic allotropes of planar and tubular carbon. Phys Rev Lett 84:1716CrossRef Terrones H, Terrones M, Hernández E, Grobert N, Charlier JC, Ajayan P (2000) New metallic allotropes of planar and tubular carbon. Phys Rev Lett 84:1716CrossRef
Zurück zum Zitat Tersoff J, Hamann DR (1985) Theory of the scanning tunneling microscope. Phys Rev B 31:805CrossRef Tersoff J, Hamann DR (1985) Theory of the scanning tunneling microscope. Phys Rev B 31:805CrossRef
Zurück zum Zitat van der Zande AM, Huang PY, Chenet DA, Berkelbach TC, You Y, Lee G-H, Heinz TF, Reichman DR, Muller DA, Hone JC (2013) Grains and grain boundaries in highly crystalline monolayer molybdenum disulphide. Nat Mater 12:554CrossRef van der Zande AM, Huang PY, Chenet DA, Berkelbach TC, You Y, Lee G-H, Heinz TF, Reichman DR, Muller DA, Hone JC (2013) Grains and grain boundaries in highly crystalline monolayer molybdenum disulphide. Nat Mater 12:554CrossRef
Zurück zum Zitat van Schilfgaarde M, Kotani T, Faleev S (2006) Quasiparticle self-consistent $GW$ theory. Phys Rev Lett 96:226402CrossRef van Schilfgaarde M, Kotani T, Faleev S (2006) Quasiparticle self-consistent $GW$ theory. Phys Rev Lett 96:226402CrossRef
Zurück zum Zitat Zhang C, Johnson A, Hsu C-L, Li L-J, Shih C-K (2014) Direct imaging of band profile in single layer MoS2 on graphite: quasiparticle energy gap metallic edge states, and edge band bending. Nano Lett 14:2443CrossRef Zhang C, Johnson A, Hsu C-L, Li L-J, Shih C-K (2014) Direct imaging of band profile in single layer MoS2 on graphite: quasiparticle energy gap metallic edge states, and edge band bending. Nano Lett 14:2443CrossRef
Zurück zum Zitat Zhao W, Ribeiro RM, Toh M, Carvalho A, Kloc C, Castro Neto AH, Eda G (2013) Origin of indirect optical transitions in few-layer MoS2, WS2, and WSe2. Nano Lett 13:5627CrossRef Zhao W, Ribeiro RM, Toh M, Carvalho A, Kloc C, Castro Neto AH, Eda G (2013) Origin of indirect optical transitions in few-layer MoS2, WS2, and WSe2. Nano Lett 13:5627CrossRef
Metadaten
Titel
Suppressing band gap of MoS2 by the incorporation of four- and eight-membered rings
verfasst von
Liyan Zhu
Tingting Zhang
Publikationsdatum
01.05.2015
Verlag
Springer Netherlands
Erschienen in
Journal of Nanoparticle Research / Ausgabe 5/2015
Print ISSN: 1388-0764
Elektronische ISSN: 1572-896X
DOI
https://doi.org/10.1007/s11051-015-3030-5

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