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Armchair nanotubes of MoS2 and WS2 offer a sizeable band gap, with theadvantage of a one dimensional (1D) electronic material, but free from edgeroughness and thermodynamic instability of nanoribbons. Use of suchsemiconducting MX2 (MoS2, WS2) armchair nanotubes (NTs) in conjunction withmetallic carbon nanotubes (CNT) could prove useful for nanoelectronics andphotonics applications. In this work atomistic simulations of MoS2 NT-CNT andWS2 NT-CNT junctions are carried out to study the physics of such junctions.With density functional theory (DFT) we study the carrier density distribution,effective potential, electron difference density, electron localizationfunction, electrostatic difference potential and projected local density ofstates of such MX2 NT-CNT 1D junctions. Thereafter the conductance of such ajunction under moderate bias is studied with non-equilibrium Greens function(NEGF) method. From the forward bias characteristics simulated from NEGF, weextract diode parameters of the junction. The electrostatic simulations fromDFT show the formation of an inhomogeneous Schottky barrier with a tendencytowards charge transfer from metal and chalcogen atoms towards the C atoms. Forlow bias conditions, the ideality factor was calculated to be 1.1322 for MoS2NT-CNT junction and 1.2526 for the WS2 NT-CNT junction. The Schottky barrierheights displayed significant bias dependent modulation and are calculated tobe in the range 0.697 - 0.664eV for MoS2 NT-CNT and 0.669-0.610 eV for the WS2NT-CNT respectively.

On the junction physics of Schottky contact of (10, 10) MX2 (MoS2, WS2) nanotube and (10, 10) carbon nanotube (CNT): an atomistic study