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P-type ohmic contacts of MBenes with MoS2 for nanodevices and logic circuits

P-type ohmic contacts of MBenes with MoS2 for nanodevices and logic circuits Based on first-principles calculations and quantum transport simulations, we systematically investigate the possibility of using two-dimensional transition metal borides (MBenes) as electrodes for two-dimensional monolayer MoS2 via interfacial interactions, band bending, vertical Schottky barrier, tunneling probability, and lateral Schottky barrier. The weak interaction between the functionalized MBenes and MoS2 results in MoS2 retaining its original intrinsic properties while significantly reducing the Fermi level pinning effect; this, is perfectly consistent with the revised Schottky–Mott model after considering charge redistribution. Combined with band calculations and device local projection density of states, MoS2/TiBO, MoS2/TiBF, and MoS2/MoBO, either with the vertical hole Schottky barrier or the lateral hole Schottky barrier, are negative, forming p-type ohmic contacts. Our work provides theoretical guidance for constructing high-performance nanodevices and MoS2-based logic circuits for large-scale integrated circuits. We demonstrate the outstanding potential of MBenes as electrodes for nanodevices. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png 2D Materials IOP Publishing

P-type ohmic contacts of MBenes with MoS2 for nanodevices and logic circuits

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Publisher
IOP Publishing
Copyright
© 2022 IOP Publishing Ltd
eISSN
2053-1583
DOI
10.1088/2053-1583/ac8c9f
Publisher site
See Article on Publisher Site

Abstract

Based on first-principles calculations and quantum transport simulations, we systematically investigate the possibility of using two-dimensional transition metal borides (MBenes) as electrodes for two-dimensional monolayer MoS2 via interfacial interactions, band bending, vertical Schottky barrier, tunneling probability, and lateral Schottky barrier. The weak interaction between the functionalized MBenes and MoS2 results in MoS2 retaining its original intrinsic properties while significantly reducing the Fermi level pinning effect; this, is perfectly consistent with the revised Schottky–Mott model after considering charge redistribution. Combined with band calculations and device local projection density of states, MoS2/TiBO, MoS2/TiBF, and MoS2/MoBO, either with the vertical hole Schottky barrier or the lateral hole Schottky barrier, are negative, forming p-type ohmic contacts. Our work provides theoretical guidance for constructing high-performance nanodevices and MoS2-based logic circuits for large-scale integrated circuits. We demonstrate the outstanding potential of MBenes as electrodes for nanodevices.

Journal

2D MaterialsIOP Publishing

Published: Oct 1, 2022

Keywords: MBenes; MoS2 ; DFT; non-equilibrium Green’s function (NEGF); ohmic contact; FETs

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