Chhowalla M, Suk Shin H, Eda G, Li L-J, Loh K-P and Zhang H 2013 The chemistry of two-dimensional layered transition metal dichalcogenide nanosheets Nat. Chem. 5 263
Mak K F, Lee C, Hone J, Shan J and Heinz T F 2010 Atomically thin MoS2: a new direct-gap semiconductor Phys. Rev. Lett. 105 136805
Tongay S, Zhou J, Ataca S J C, Lo K, Matthews T S, Li J, Grossman J C and Wu J 2012 Thermally driven crossover from indirect toward direct bandgap in 2D Semiconductors: MoSe2 versus MoS2 Nano Lett. 12 5576
Zeng H et al 2013 Optical signature of symmetry variations and spin-valley coupling in atomically thin tungsten dichalcogenides Sci. Rep. 3 1608
Zhang Y et al 2014 Direct observation of the transition from indirect to direct bandgap in atomically thin epitaxial MoSe2 Nat. Nanotechnol. 9 111
Britnell L, Ribeiro R M, Eckmann A, Jalil R, Belle B D, Mishchenko A, Kim Y-J, Gorbachev R V and Georgiou T 2013 Strong light-matter interactions in hetero-structures of atomically thin films Science 340 1311-4
Bernardi M, Palummo M and Grossman J C 2013 Extraordinary sunlight absorption and one nanometer thick photovoltaics using two-dimensional monolayer materials Nano Lett. 13 3664-70
Bertolazzi S, Brivio J and Kis A 2011 Stretching and breaking of ultrathin MoS2 ACS Nano 5 9703-9
Coleman J N et al 2011 Two-dimensional nanosheets produced by liquid exfoliation of layered materials Science 331 568-71
Radisavljevic B, Radenovic A, Brivio J, Giacometti V and Kis A 2011 Single-layer MoS2 transistors Nat. Nanotechnol. 6 147-50
Yoon Y, Ganapathi K and Salahuddin S 2011 How good can monolayer MoS2 transistors be? Nano Lett. 11 3768-73
Kam K K and Parkinson B A 1982 Detailed photocurrent spectroscopy of the semiconducting group VIB transition metal dichalcogenides J. Phys. Chem. 86 463-7
Bao W, Cai X, Kim D, Sridhara K and Fuhrer M S 2013 High mobility ambipolar MoS2 field-effect transistors: substrate and dielectric effects Appl. Phys. Lett. 102 042104
Tsai M-L, Su S-H, Chang J-K, Tsai D-S, Chen C-H, Wu C-I, Li L-J, Chen L-J and He J-H 2014 Monolayer MoS2 heterojunction solar cells ACS Nano 8 8317-22
Tan Z-K et al 2014 Bright light-emitting diodes based on organometal halide perovskite Nat. Nanotechnol. 9 687-92
Jo S, Ubrig N, Berger H, Kuzmenko A B and Morpurgo A F 2014 Mono- and bilayer WS2 light-emitting transistors Nano Lett. 14 2019-25
Geim A K and Grigorieva I V 2013 Van der Waals heterostructures Nature 499 419-25
Furchi M M, Pospischil A, Libisch F, Burgdörfer J and Mueller T 2014 Photovoltaic effect in an electrically tunable van der Waals heterojunction Nano Lett. 14 4785-91
Conley H J, Wang B, Ziegler J I, Haglund R F, Pantelides S T and Bolotin K I 2013 Bandgap Engineering of strained monolayer and bilayer MoS2 Nano Lett. 13 3626-30
Hong X, Kim J, Shi S-F, Zhang Y, Jin C, Sun Y, Tongay S, Wu J, Zhang Y and Wang F 2014 Ultrafast charge transfer in atomically thin MoS2/WS2 heterostructures Nat. Nanotechnol. 9 682-6
Ceballos F, Bellus M Z, Chiu H-Y and Zhao H 2014 Ultrafast charge separation and indirect exciton formation in a MoS2-MoSe2 van der Waals heterostructure ACS Nano 8 12717-24
Nourbakhsh A, Zubair A, Dresselhaus M S and Palacios T 2016 Transport properties of a MoS2/WSe2 heterojunction transistor and its potential for application Nano Lett. 16 1359-66
Gong C, Zhang H, Wang W, Colombo L, Wallace R M and Cho K 2013 Band alignment of two-dimensional transition metal dichalcogenides: application in tunnel field effect transistors Appl. Phys. Lett. 103 053513
Avilov I, Geskin V and Cornil J 2009 Quantum-chemical characterization of the origin of dipole formation at molecular organic/organic interfaces Adv. Funct. Mater. 19 624
Linares M, Beljonne D and Cornil J 2010 On the interface dipole at the Pentacene-Fullerene heterojunction: a theoretical study J. Phys. Chem. C 114 3215-24
Sun Y, Wang D and Shuai Z 2016 Indirect-to-direct band gap crossover in few-layer transition metal dichalcogenides: a theoretical prediction J. Phys. Chem. C 120 21866-70
Lu N, Guo H, Li L, Dai J, Wang L, Mei W-N, Wu X and Zeng X C 2014 MoS2/MX2 hetero-bilayers: bandgap engineering via tensile strain or external electrical field Nanoscale 6 2879
Kresse G and Joubert D 1999 From ultrasoft pseudopotentials to the projector augmented-wave method Phys. Rev. B 59 1758
Kresse G and Hafner J 1993 Ab initio molecular dynamics for liquid metals Phys. Rev. B 47 558
Ceperley D M and Alder B J 1980 Ground state of the electron gas by a stochastic method Phys. Rev. Lett. 45 566-9
Perdew J P and Zunger A 1981 Self-interaction correction to density-functional approximations for many-electron systems Phys. Rev. B 23 5048-79
Terrones H and Lopez-Urias Mauricio Terrones F 2013 Novel hetero-layered materials with tunable direct band gaps by sandwiching different metal disulfides and diselenides Sci. Rep. 3 1549
Bjorkman T, Gulans A, Krasheninnikov A V and Nieminen R M 2012 van der Waals bonding in layered compounds from advanced density-functional first-principles calculations Phys. Rev. Lett. 108 235502
Heyd J, Scuseria G E and Ernzerhof M 2003 Hybrid functionals based on a screened Coulomb potential J. Chem. Phys. 118 8207
Heyd J, Scuseria G E and Ernzerhof M 2006 Hybrid functionals based on a screened Coulomb potential J. Chem. Phys. 124 219906
Bruneval F 2012 Range-separated approach to the RPA correlation applied to the van der Waals Bond and to diffusion of defects Phys. Rev. Lett. 108 256403
Zhu Z Y, Cheng Y C and Schwingenschlogl U 2011 Giant spin-orbit-induced spin splitting in two-dimensional transition-metal dichalcogenide semiconductors Phys. Rev. B 84 153402
Lin Y-C, Dumcenco D O, Huang Y-S and Suenaga K 2014 Atomic mechanism of the semiconducting-to-metallic phase transition in single-layered MoS2 Nat. Nanotechnol. 9 391
Py M A and Haering R R 1983 Structural destabilization induced by lithium intercalation in MoS2 and related compounds Can. J. Phys. 61 76
Ramasubramaniam A 2012 Large excitonic effects in monolayers of molybdenum and tungsten dichalcogenides Phys. Rev. B 86 115409
He J, Hummer K and Franchini C 2014 Stacking effects on the electronic and optical properties of bilayer transition metal dichalcogenides MoS2, MoSe2, WS2, and WSe2 Phys. Rev. B 89 075409
Bhattacharyya S and Singh A K 2012 Semiconductor-metal transition in semiconducting bilayer sheets of transition-metal dichalcogenides Phys. Rev. B 86 075454
Ma Y, Dai Y, Guo M, Niu C and Huang B 2011 Graphene adhesion on MoS2 monolayer: an ab initio study Nanoscale 3 3883
Schutte W J, De boer J L and Jellinek F 1987 Crystal structures of tungsten disulfide and diselenide J. Solid State Chem. 70 207
Boker Th, Severin R, Muller A, Janowitz C and Manzke R 2001 Band structure of MoS2, MoSe2, and a-MoTe2: angle-resolved photoelectron spectroscopy and ab initio calculations Phys. Rev. B 64 235305
Verlaak S, Beljonne D, Cheyns D, Rolin C, Castet M L F, Cornil J and Heremans P 2009 Electronic structure and geminate pair energetics at organic-organic interfaces: the case of pentacene/C60 Heterojunctions Adv. Funct. Mater. 19 3809
Kang J, Tongay S, Zhou J, Li J and Wu J 2013 Band offsets and hetero-structures of two-dimensional semiconductors Appl. Phys. Lett. 102 012111
Pearson R G 1988 Absolute electronegativity and hardness: application to inorganic chemistry, absolute electronegativity and hardness: application to inorganic chemistry Inorg. Chem. 27 734
Amin B, Singh N and Schwingenschlogl U 2015 Heterostructures of transition metal dichalcogenides Phys. Rev. B 92 075439
Qiu H et al 2013 Hopping transport through defect-induced localized states in molybdenum disulphide Nat. Commun. 4 2642
Peng B, Ning Z, Zhang H, Shao H, Xu Y, Ni G and Zhu H 2016 Beyond perturbation: role of vacancy-induced localized phonon states in thermal transport of monolayer MoS2 J. Phys. Chem. C 120 29324
Zhou W et al 2013 Intrinsic structural defects in monolayer molybdenum disulfide Nano Lett. 13 2615
Komsa H-P, Kotakoski J, Kurasch S, Lehtinen O, Kaiser U and Krasheninnikov A V 2012 Two-dimensional transition metal dichalcogenides under electron irradiation: defect production and doping Phys. Rev. Lett. 109 035503
Ye G, Gong Y, Lin J, Li B, He Y, Pantelides S T, Zhou W, Vajtai R and Pulickel Ajayan M 2016 Defects engineered monolayer MoS2 for improved hydrogen evolution reaction Nano Lett. 16 1097
Addou R, Colombo L and Wallace R M 2015 Surface defects on natural MoS2 Mater. Interfaces 7 11921
Addou R et al 2015 Defect-dominated doping and contact resistance in MoS2 ACS Nano 9 9124
Lin Z, Carvalho B R, Kahn E, Lv R, Rao R, Terrones H, Pimenta M A and Terrones M 2016 Defect engineering of two-dimensional transition metal dichalcogenides 2D Mater. 3 022002
Komsa H-P and Krasheninnikov A V 2015 Native defects in bulk and monolayer MoS2 from first principles Phys. Rev. B 91 125304
Hong J et al 2015 Exploring atomic defects in molybdenum disulphide monolayers Nat. Commun. 6 6293
Kadantsev E S and Hawrylak P 2012 Electronic structure of a single MoS2 monolayer Solid State Commun. 152 909
Splendiani A, Sun L, Zhang Y, Li T, Kim J, Chim C-Y, Galli G and Wang F 2010 Emerging photoluminescence in monolayer MoS2 Nano Lett. 10 1271