Fig. 4: Interfacial polarization effect on Schottky barrier and contact type in 2D MBene-TMD junctions. | npj Computational Materials

Fig. 4: Interfacial polarization effect on Schottky barrier and contact type in 2D MBene-TMD junctions.

From: Computational discovery of metallic MBenes for two-dimensional semiconductor contacts approaching the quantum limit

Fig. 4

a Schematic of atomic model of 2D MBene-TMD junctions. b Band-edge (CBM and VBM) energies of 5 semiconducting TMD monolayers and work functions of 8 metallic MBenes relative to the vacuum level. c The Φe and Φh of 2D MBene-MoS2 junctions. The MSJs with the n-type ohmic contact, p-type Ohmic contact, and Schottky contact are labelled by blue, red, and green balls, respectively. d Electrostatic potential distribution (VE) of Tc2B(OH)2-MoS2 junctions along the out-of-plane direction. The arrow indicates the interfacial polarization direction. e The μ of MBene-MoS2 junctions as a function of ΔVE. f The ΔΦSBH of MBene-MoS2 junctions as a function of ΔVE. ΔΦe (ΔΦh) is defined as the difference between the real and ideal Φe (Φh) values. The insets indicate the band shift of MoS2 in the MSJs relative to independent MoS2 at ΔVE > 0 and ΔVE < 0.

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