Transition metal oxides (TMO) such as vanadium pentoxide (V2O5) with higher work function can act as an electron acceptor layer when interfaced with hydrogen terminated (H-) diamond surface to facilitate surface transfer doping. Experimentally grown oxides usually contain amorphous phases, which can introduce additional states acting as electron traps for the electron transferred from the diamond surface. Although there are many experimental studies on amorphous V2O5 slabs, a computational model and analysis that provides a deep understanding of a-V2O5/H-diamond (100) heterostructure is still lacking. In this project, we present a systematic modeling and analysis of structural properties of amorphous V2O5 bulk and slabs using melt-quench molecular dynamics simulations and analyze electronic properties using density functional theory. Furthermore, we integrate the a-V2O5 slabs with the H-diamond (100) surface and analyze heterogeneity induced charge transfer across the interface. Our study based on the experimentally observed structural models provides a fundamental insight into the transfer doping process in the TMO/diamond-based devices.

Structural and electronic properties of amorphous V2O5 and a-V2O5/diamond(100) heterostructures

ACS Spring 2022

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