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Effect of MoO3 on energy band levels of 2D channel materials

Determine the effect of molybdenum trioxide (MoO3) surface transfer doping on the energy band levels—specifically, the positions of the valence band maximum (VBM) and conduction band minimum (CBM) relative to the vacuum level—of two-dimensional field-effect transistor channel materials, including MoS2, WSe2, MoSe2, MoSSe, hexagonal AlN, BN, and GaN, when MoO3 is used as a charge transfer layer.

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Background

The paper investigates work-function-mediated charge transfer (modulation doping) to realize high-performance p-type 2D transistors. It surveys candidate charge transfer layers, including high electron affinity oxides such as MoO3, and evaluates band alignments with several 2D channel materials.

While MoO3 is a widely used anode buffer and bulk p-type dopant in organic electronics, and its surfaces/interfaces with organic semiconductors have been studied by DFT, the specific impact of MoO3 on the band levels of diverse 2D channels relevant for FETs has not been established. Understanding this effect is critical for designing heterostructures with optimized interfacial electronic properties and reduced contact resistance.

References

The electronic structure of bulk MoO\textsubscript{3} surfaces and interfaces with organic semiconductors has been studied theoretically using DFT calculations, but its effect on the energy band levels of diverse 2D channel materials for FET applications remains an open question.

— Engineering Interfacial Charge Transfer through Modulation Doping for 2D Electronics (2410.07439 - Arora et al., 9 Oct 2024) in Section RESULTS AND DISCUSSION, Discussion of specific modulation doping materials